3-cyclohexyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 586195
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-29-20-11-5-7-17(13-20)15-27-12-6-10-19(16-27)25-23(28)21-14-24-26-22(21)18-8-3-2-4-9-18/h5,7,11,13-14,18-19H,2-4,6,8-10,12,15-16H2,1H3,(H,24,26)(H,25,28)
• InChIKey: RISSAYJGNDAGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[1-(3-methoxybenzyl)-3-piperidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.314065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6282805
• LogD (pH = 7.4): 3.2768784
• Log P: 3.6476295
• 摩尔折射率: 115.8203 cm^3
• 极化性: 44.170296 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 4.21
• LOG S: -5.12
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5