4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 632477
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(CCC2)C)CC1)Cc1cnccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O3/c1-18-5-4-12-29(16-18)24(31)20-9-13-28(14-10-20)22-8-2-7-21-23(22)26(33)30(25(21)32)17-19-6-3-11-27-15-19/h2-3,6-8,11,15,18,20H,4-5,9-10,12-14,16-17H2,1H3
• InChIKey: DAPIBBVQPAOFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-{4-[(3-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3889241
• LogD (pH = 7.4): 2.4597995
• Log P: 2.4608028
• Molar Refractivity: 127.7069 cm^3
• Polarizability: 47.661316 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -4.51
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4