2-cyclopropyl-4-[3-(4-phenylazepane-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 766912
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(c3ccccc3)CCC2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H33N3O3/c33-27(30-16-5-9-21(15-18-30)20-7-2-1-3-8-20)22-10-6-17-31(19-22)25-12-4-11-24-26(25)29(35)32(28(24)34)23-13-14-23/h1-4,7-8,11-12,21-23H,5-6,9-10,13-19H2
• InChIKey: OCMMYOGVLBLEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-[3-(4-phenylazepane-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclopropyl-4-[3-(4-phenylazepane-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-cyclopropyl-4-{3-[(4-phenyl-1-azepanyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0758533
• LogD (pH = 7.4): 4.0758924
• Log P: 4.075893
• 摩尔折射率: 137.0814 cm^3
• 极化性: 51.50691 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.15
• LOG S: -6.21
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4