N-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N-methyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 865284
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(Cc1sc2c(c1)cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C27H31N3O3S/c1-28(16-21-15-19-9-3-6-12-24(19)34-21)26(32)22-17-30(20-10-4-5-11-20)18-23(25(22)31)27(33)29-13-7-2-8-14-29/h3,6,9,12,15,17-18,20H,2,4-5,7-8,10-11,13-14,16H2,1H3
• InChIKey: TVLPIUGQVSNHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N-methyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N-methyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-cyclopentyl-N-methyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0501094
• LogD (pH = 7.4): 4.0501103
• Log P: 4.0501103
• 摩尔折射率: 134.5829 cm^3
• 极化性: 52.435894 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -6.55
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5