N-(cyclohexylmethyl)-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 609967
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCC1CCCCC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCC2CCCCC2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C29H39N3O4/c1-3-23-13-7-8-15-32(23)29(35)26-20-31(18-22-12-9-14-24(16-22)36-2)19-25(27(26)33)28(34)30-17-21-10-5-4-6-11-21/h9,12,14,16,19-21,23H,3-8,10-11,13,15,17-18H2,1-2H3,(H,30,34)
• InChIKey: KPYDDBYDANEBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxopyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.270616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.358976
• LogD (pH = 7.4): 4.3589773
• Log P: 4.3589773
• 摩尔折射率: 141.2998 cm^3
• 极化性: 54.31572 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.95
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6