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

• ChemBase编号: 790303
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H35N3O2/c1-25-12-6-10-20(16-24)9-5-11-23(15-20)14-18-13-21-22-19(18)17-7-3-2-4-8-17/h13,17,24H,2-12,14-16H2,1H3,(H,21,22)
• InChIKey: GBUREWQTVUKEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• 别名: [1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.602841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10377527
• LogD (pH = 7.4): 1.8715538
• Log P: 2.8718529
• 摩尔折射率: 102.7501 cm^3
• 极化性: 39.738106 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.78
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8