N-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide

• ChemBase编号: 854051
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: n1(c(=O)cccc1)CCC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)CCn1ccccc1=O
• InChI: InChI=1S/C21H33N3O2/c1-22(19(25)11-17-23-14-9-4-10-20(23)26)18-21(12-5-2-6-13-21)24-15-7-3-8-16-24/h4,9-10,14H,2-3,5-8,11-13,15-18H2,1H3
• InChIKey: SEFWGNZSCCYTCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(2-oxopyridin-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• 别名: N-methyl-3-(2-oxo-1(2H)-pyridinyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2499114
• LogD (pH = 7.4): -0.18450601
• Log P: 2.1879935
• 摩尔折射率: 106.4065 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.76
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6