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

• ChemBase编号: 711023
• 分子式: C27H30ClN3O3
• 平均质量: 479.9984
• 单一同位素质量: 479.19756952
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)C)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C27H30ClN3O3/c1-18-11-14-29(15-12-18)25(32)20-7-5-13-30(16-20)23-10-4-8-21-24(23)27(34)31(26(21)33)17-19-6-2-3-9-22(19)28/h2-4,6,8-10,18,20H,5,7,11-17H2,1H3
• InChIKey: BMRUXVJRFMZIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-{3-[(4-methyl-1-piperidinyl)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): 4.3604345
• LogD (pH = 7.4): 4.360473
• Log P: 4.3604736
• 摩尔折射率: 134.5916 cm^3
• 极化性: 50.434517 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: 5.92
• LOG S: -5.93
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4