N-[2-(3-chlorophenyl)ethyl]-5-(2-ethylpiperidine-1-carbonyl)-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 326506
• 分子式: C25H32ClN3O4
• 平均质量: 473.99228
• 单一同位素质量: 473.2081342
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C25H32ClN3O4/c1-3-20-9-4-5-12-29(20)25(32)22-17-28(13-14-33-2)16-21(23(22)30)24(31)27-11-10-18-7-6-8-19(26)15-18/h6-8,15-17,20H,3-5,9-14H2,1-2H3,(H,27,31)
• InChIKey: SKLGHVRJXGNRPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2480943
• LogD (pH = 7.4): 3.2480958
• Log P: 3.2480958
• 摩尔折射率: 129.6949 cm^3
• 极化性: 49.58622 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -6.33
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7