N-[2-(3-methoxyphenyl)ethyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 590093
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1cc(OC)ccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)C)C(C)C
• InChI: InChI=1S/C25H33N3O4/c1-17(2)28-15-21(24(30)26-11-8-19-6-5-7-20(14-19)32-4)23(29)22(16-28)25(31)27-12-9-18(3)10-13-27/h5-7,14-18H,8-13H2,1-4H3,(H,26,30)
• InChIKey: BQCCFCVCRKPDTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.212054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6546593
• LogD (pH = 7.4): 2.65466
• Log P: 2.65466
• 摩尔折射率: 125.083 cm^3
• 极化性: 47.683914 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: 1.59
• LOG S: -6.1
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5