4-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-(2,2-dimethyloxan-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 477121
• Molecular Formular: C32H38ClN3O5
• Molecular Mass: 580.11422
• Monoisotopic Mass: 579.24999901
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C32H38ClN3O5/c1-31(2)19-24(12-18-41-31)36-29(38)25-6-3-7-26(27(25)30(36)39)35-15-4-5-21(20-35)28(37)34-16-13-32(40,14-17-34)22-8-10-23(33)11-9-22/h3,6-11,21,24,40H,4-5,12-20H2,1-2H3
• InChIKey: VCSQHVFZFYNVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-(2,2-dimethyloxan-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-(2,2-dimethyloxan-4-yl)isoindole-1,3-dione
• Synonyms: 4-(3-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]carbonyl}-1-piperidinyl)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 3.99
• LOG S: -8.06

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 13.963157
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1232154
• LogD (pH = 7.4): 3.1232538
• Log P: 3.1232545
• Molar Refractivity: 159.0474 cm^3
• Polarizability: 60.24549 Å^3
• Polar Surface Area: 90.39 Å^2