2-phenyl-1-{1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 827693
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(c(ccn1)CN1CCC(C(Cc2ccccc2)O)CC1)c1ccccc1
• Canonical SMILES: OC(C1CCN(CC1)Cc1ccnn1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O/c27-23(17-19-7-3-1-4-8-19)20-12-15-25(16-13-20)18-22-11-14-24-26(22)21-9-5-2-6-10-21/h1-11,14,20,23,27H,12-13,15-18H2
• InChIKey: ZBWXUAMKJDMDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[(2-phenylpyrazol-3-yl)methyl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-{1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3377643
• LogD (pH = 7.4): 3.0977979
• Log P: 3.772024
• 摩尔折射率: 110.42 cm^3
• 极化性: 43.12197 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.71
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6