N,2,6-trimethyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 675324
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(cc1=O)C)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-16-14-18(25)19(17(2)22-16)20(26)23(3)15-21(10-6-4-7-11-21)24-12-8-5-9-13-24/h14H,4-13,15H2,1-3H3,(H,22,25)
• InChIKey: STYDHXKYUZSNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,2,6-trimethyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyridine-3-carboxamide
• 别名: N,2,6-trimethyl-4-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.784861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7489277
• LogD (pH = 7.4): 0.7968033
• Log P: 2.4975996
• 摩尔折射率: 108.0094 cm^3
• 极化性: 40.680706 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4