3-(4-chlorobenzoyl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 557706
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C21H28ClN3O/c1-14(2)25-16(4)20(15(3)23-25)13-24-11-5-6-18(12-24)21(26)17-7-9-19(22)10-8-17/h7-10,14,18H,5-6,11-13H2,1-4H3
• InChIKey: JYPRTEYNYRBMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: (4-chlorophenyl){1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.451525
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6393147
• LogD (pH = 7.4): 3.3937716
• Log P: 4.034119
• 摩尔折射率: 119.2625 cm^3
• 极化性: 41.300163 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4