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

• ChemBase编号: 380786
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: C1(N2CCCCC2)(CN(C(=O)CCCc2c[nH]nc2)C)CCCCC1
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H34N4O/c1-23(19(25)10-8-9-18-15-21-22-16-18)17-20(11-4-2-5-12-20)24-13-6-3-7-14-24/h15-16H,2-14,17H2,1H3,(H,21,22)
• InChIKey: FQFQEZFSAWIXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.318213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40127376
• LogD (pH = 7.4): 0.6642733
• Log P: 3.0367749
• 摩尔折射率: 102.9355 cm^3
• 极化性: 39.719307 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7