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

• ChemBase编号: 380286
• 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)N2C(C)CCCC2)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: CC1CCCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C27H30ClN3O3/c1-18-8-4-5-15-30(18)25(32)20-10-7-14-29(16-20)23-13-6-11-21-24(23)27(34)31(26(21)33)17-19-9-2-3-12-22(19)28/h2-3,6,9,11-13,18,20H,4-5,7-8,10,14-17H2,1H3
• InChIKey: HEDAUFJCRRQUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-{3-[(2-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): 4.48999
• LogD (pH = 7.4): 4.490029
• Log P: 4.4900293
• 摩尔折射率: 134.4618 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: -6.23
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4