1-cyclopentyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 687390
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N[C@@H](c1cc(OC)ccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)C
• InChI: InChI=1S/C26H33N3O4/c1-18(19-9-8-12-21(15-19)33-2)27-25(31)22-16-29(20-10-4-5-11-20)17-23(24(22)30)26(32)28-13-6-3-7-14-28/h8-9,12,15-18,20H,3-7,10-11,13-14H2,1-2H3,(H,27,31)/t18-/m1/s1
• InChIKey: SDFBGIVHKVMENY-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.049953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0768728
• LogD (pH = 7.4): 3.0768735
• Log P: 3.0768735
• 摩尔折射率: 127.444 cm^3
• 极化性: 48.795845 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -6.18
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5