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

• ChemBase编号: 581305
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cscc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1cscc1
• InChI: InChI=1S/C22H27N3O3S/c26-20-18(21(27)23-12-16-8-11-29-15-16)13-25(17-6-2-3-7-17)14-19(20)22(28)24-9-4-1-5-10-24/h8,11,13-15,17H,1-7,9-10,12H2,(H,23,27)
• InChIKey: YDFAOWGPFCKYTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.598411
• LogD (pH = 7.4): 2.5984118
• Log P: 2.5984118
• 摩尔折射率: 113.6678 cm^3
• 极化性: 43.109814 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: 1.3
• LOG S: -6.11
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5