N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 384051
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCCOc1cc(CN(C2CCCCC2)C)ccc1
• Canonical SMILES: CN(C1CCCCC1)Cc1cccc(c1)OCCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C25H35N3O3/c1-18-15-23(25(30)27-19(18)2)24(29)26-13-8-14-31-22-12-7-9-20(16-22)17-28(3)21-10-5-4-6-11-21/h7,9,12,15-16,21H,4-6,8,10-11,13-14,17H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: LKKIWGQPICHJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(3-{[cyclohexyl(methyl)amino]methyl}phenoxy)propyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.027256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51932913
• LogD (pH = 7.4): 0.58760476
• Log P: 2.681394
• 摩尔折射率: 125.9141 cm^3
• 极化性: 47.99477 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.92
• LOG S: -5.64
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 9