{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol

• ChemBase编号: 733723
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(n(nc1)C)C)CN1CCC(CCc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnn(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O/c1-17-19(14-21-22(17)2)15-23-12-10-20(16-24,11-13-23)9-8-18-6-4-3-5-7-18/h3-7,14,24H,8-13,15-16H2,1-2H3
• InChIKey: LHDMKVIQSYWXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• 别名: [1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2033301
• LogD (pH = 7.4): 1.5362022
• Log P: 2.7216666
• 摩尔折射率: 110.8912 cm^3
• 极化性: 38.17756 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.5
• LOG S: -3.66
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6