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

• ChemBase编号: 720802
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1C1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C24H35N3O/c28-19-24(14-12-20-8-3-1-4-9-20)13-7-15-27(18-24)17-22-16-25-26-23(22)21-10-5-2-6-11-21/h1,3-4,8-9,16,21,28H,2,5-7,10-15,17-19H2,(H,25,26)
• InChIKey: RCAPBGSXOBRFMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.602692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9267796
• LogD (pH = 7.4): 3.6787496
• Log P: 4.799209
• 摩尔折射率: 116.1652 cm^3
• 极化性: 44.902214 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 4.61
• LOG S: -4.47
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7