1-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 473026
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)C(Cc1ccccc1)O)Cl)C
• InChI: InChI=1S/C20H28ClN3O/c1-3-18-17(20(21)23(2)22-18)14-24-11-9-16(10-12-24)19(25)13-15-7-5-4-6-8-15/h4-8,16,19,25H,3,9-14H2,1-2H3
• InChIKey: CCQKNKOYVVZFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethanol

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): 1.2680568
• LogD (pH = 7.4): 2.9389377
• Log P: 3.3450258
• 摩尔折射率: 115.1085 cm^3
• 极化性: 40.06453 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: 3.31
• LOG S: -3.66
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6