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

• ChemBase编号: 844041
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(C(=O)NC2CCCC2)cn(c1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NC2CCCC2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C27H35N3O4/c1-3-21-12-6-7-14-30(21)27(33)24-18-29(16-19-9-8-13-22(15-19)34-2)17-23(25(24)31)26(32)28-20-10-4-5-11-20/h8-9,13,15,17-18,20-21H,3-7,10-12,14,16H2,1-2H3,(H,28,32)
• InChIKey: QZJPTAZTCCASJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxopyridine-3-carboxamide
• 别名: N-cyclopentyl-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: 15.095583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5993943
• LogD (pH = 7.4): 3.599396
• Log P: 3.599396
• 摩尔折射率: 131.968 cm^3
• 极化性: 50.635582 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.24
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5