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

• ChemBase ID: 415812
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C(C)CCCC2)CC1)Cc1ccncc1
• Canonical SMILES: CC1CCCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C26H30N4O3/c1-18-5-2-3-14-29(18)24(31)20-10-15-28(16-11-20)22-7-4-6-21-23(22)26(33)30(25(21)32)17-19-8-12-27-13-9-19/h4,6-9,12-13,18,20H,2-3,5,10-11,14-17H2,1H3
• InChIKey: REPQHNCEOCGGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 47.66106 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.402839
• LogD (pH = 7.4): 2.5107865
• Log P: 2.512405
• Molar Refractivity: 127.6541 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -5.08