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

• ChemBase编号: 361103
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(cn(nc1)C)CN1CCC(CCc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-21-14-18(13-20-21)15-22-11-9-19(16-23,10-12-22)8-7-17-5-3-2-4-6-17/h2-6,13-14,23H,7-12,15-16H2,1H3
• InChIKey: DVQXNAJHDNCABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(1-methylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• 别名: [1-[(1-methyl-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): -0.22878973
• LogD (pH = 7.4): 1.5405288
• Log P: 2.5221052
• 摩尔折射率: 105.7415 cm^3
• 极化性: 36.413296 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: 2.28
• LOG S: -3.26
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6