{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 675968
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H33N3O2/c1-24-11-9-19(15-23)8-5-10-22(14-19)13-17-12-20-21-18(17)16-6-3-2-4-7-16/h12,16,23H,2-11,13-15H2,1H3,(H,20,21)
• InChIKey: FROBIATYOGETQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.601528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31282118
• LogD (pH = 7.4): 1.4574866
• Log P: 2.4272842
• 摩尔折射率: 98.1491 cm^3
• 极化性: 37.89652 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.52
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7