1-cyclopentyl-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 517660
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC1Cc2c(C1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H31N3O3/c30-24-22(25(31)27-20-14-18-8-2-3-9-19(18)15-20)16-29(21-10-4-5-11-21)17-23(24)26(32)28-12-6-1-7-13-28/h2-3,8-9,16-17,20-21H,1,4-7,10-15H2,(H,27,31)
• InChIKey: NIDMPUAQTXFNON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.239363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.206286
• LogD (pH = 7.4): 3.2062867
• Log P: 3.2062867
• 摩尔折射率: 124.2968 cm^3
• 极化性: 47.385384 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -6.92
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4