N-methyl-3-(4-methyl-1H-pyrazol-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide

• ChemBase编号: 599062
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1n(cc(c1)C)CCC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H34N4O/c1-18-15-21-24(16-18)14-9-19(25)22(2)17-20(10-5-3-6-11-20)23-12-7-4-8-13-23/h15-16H,3-14,17H2,1-2H3
• InChIKey: RNYJEQCZDJJVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1H-pyrazol-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(4-methylpyrazol-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• 别名: N-methyl-3-(4-methyl-1H-pyrazol-1-yl)-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): -0.5760451
• LogD (pH = 7.4): 0.48948178
• Log P: 2.8619828
• 摩尔折射率: 113.4671 cm^3
• 极化性: 39.642452 Å^3
• 极化表面积: 41.37 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: 3.08
• LOG S: -4.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6