N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 393062
• 分子式: C22H26ClN3O3S
• 平均质量: 447.97814
• 单一同位素质量: 447.13834039
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1sc(cc1)Cl)C(=O)N1CCCCC1
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C22H26ClN3O3S/c23-19-9-8-16(30-19)12-24-21(28)17-13-26(15-6-2-3-7-15)14-18(20(17)27)22(29)25-10-4-1-5-11-25/h8-9,13-15H,1-7,10-12H2,(H,24,28)
• InChIKey: QBBRSWVQAIBMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.321134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5008912
• LogD (pH = 7.4): 3.5008914
• Log P: 3.500892
• 摩尔折射率: 117.4166 cm^3
• 极化性: 45.07455 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.06
• LOG S: -7.01
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5