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

• ChemBase编号: 674978
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(cn(nc1)CC)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H31N3O/c1-2-24-17-20(15-22-24)16-23-13-11-21(18-25,12-14-23)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,15,17,25H,2,6,9-14,16,18H2,1H3
• InChIKey: BFZWSUQSWDDPNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6517402
• LogD (pH = 7.4): 2.4254675
• Log P: 3.3234818
• 摩尔折射率: 115.0911 cm^3
• 极化性: 40.10268 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 3.34
• LOG S: -4.12
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7