1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 464082
• 分子式: C26H30ClN3O3
• 平均质量: 467.9877
• 单一同位素质量: 467.19756952
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(C)C)C)CC1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C26H30ClN3O3/c1-17(2)28(3)24(31)19-11-13-29(14-12-19)22-9-5-8-21-23(22)26(33)30(25(21)32)15-10-18-6-4-7-20(27)16-18/h4-9,16-17,19H,10-15H2,1-3H3
• InChIKey: OPAOFAKURDBAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-isopropyl-N-methylpiperidine-4-carboxamide
• 别名: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-isopropyl-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.1292233
• Log P: 4.1292253
• 摩尔折射率: 131.9774 cm^3
• 极化性: 49.317444 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.129102

Provided by Chembridge

• Log P: 4.7
• LOG S: -6.09
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0