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

• ChemBase编号: 692095
• 分子式: C27H26ClN3O3S
• 平均质量: 508.03164
• 单一同位素质量: 507.13834039
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2cscc2)C)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C27H26ClN3O3S/c1-29(15-19-11-14-35-17-19)25(32)20-9-12-30(13-10-20)23-4-2-3-22-24(23)27(34)31(26(22)33)16-18-5-7-21(28)8-6-18/h2-8,11,14,17,20H,9-10,12-13,15-16H2,1H3
• InChIKey: AQTHVFWGMXEYGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.571975
• LogD (pH = 7.4): 4.5720944
• Log P: 4.572096
• 摩尔折射率: 139.7734 cm^3
• 极化性: 52.052048 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.95
• LOG S: -7.12
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6