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

• ChemBase编号: 399968
• 分子式: C28H30N4O3S
• 平均质量: 502.6278
• 单一同位素质量: 502.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCc2ccccc2)C)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)N(CCc1ccccc1)C
• InChI: InChI=1S/C28H30N4O3S/c1-19(25-29-14-17-36-25)32-27(34)22-11-6-12-23(24(22)28(32)35)31-15-7-10-21(18-31)26(33)30(2)16-13-20-8-4-3-5-9-20/h3-6,8-9,11-12,14,17,19,21H,7,10,13,15-16,18H2,1-2H3
• InChIKey: IBVJCTOEZTZUPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9327006
• LogD (pH = 7.4): 3.932899
• Log P: 3.9329014
• 摩尔折射率: 141.4931 cm^3
• 极化性: 52.982994 Å^3
• 极化表面积: 73.82 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: 4.56
• LOG S: -5.94
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7