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

• ChemBase编号: 391077
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N(CC2(N3CCCCC3)CCCCC2)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-23-15-10-18(16-19(23)25)20(26)22(2)17-21(11-6-4-7-12-21)24-13-8-5-9-14-24/h10,15-16H,3-9,11-14,17H2,1-2H3
• InChIKey: IUYBJCRDOLLVTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1723349
• LogD (pH = 7.4): -0.10283993
• Log P: 2.2648592
• 摩尔折射率: 106.3703 cm^3
• 极化性: 40.680706 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.8
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5