{4-[(2-chlorophenyl)methyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 791254
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: n1[nH]c(cc1CN1CCC(Cc2c(Cl)cccc2)(CC1)CO)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1n[nH]c(c1)C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H28ClN3O/c1-15(2)19-11-17(22-23-19)13-24-9-7-20(14-25,8-10-24)12-16-5-3-4-6-18(16)21/h3-6,11,15,25H,7-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: LAGXZTWADDMBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.134371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8712187
• LogD (pH = 7.4): 3.4455297
• Log P: 3.7264335
• 摩尔折射率: 104.3524 cm^3
• 极化性: 40.105877 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 3.65
• LOG S: -3.62
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5