4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 705310
• 分子式: C31H39N3O4
• 平均质量: 517.65906
• 单一同位素质量: 517.29405674
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(Cc3ccccc3)CC2)CCC1)CC(OC)(C)C
• Canonical SMILES: COC(CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCC(CC1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C31H39N3O4/c1-31(2,38-3)21-34-29(36)25-12-7-13-26(27(25)30(34)37)33-16-8-11-24(20-33)28(35)32-17-14-23(15-18-32)19-22-9-5-4-6-10-22/h4-7,9-10,12-13,23-24H,8,11,14-21H2,1-3H3
• InChIKey: RHVFAVFWHOEWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione
• 别名: 4-{3-[(4-benzyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(2-methoxy-2-methylpropyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2604656
• LogD (pH = 7.4): 4.2605042
• Log P: 4.2605047
• 摩尔折射率: 149.9707 cm^3
• 极化性: 56.53804 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.35
• LOG S: -6.29
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6