3-(4-chlorobenzoyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 866062
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20ClN3O/c1-20-10-13(9-19-20)11-21-8-2-3-15(12-21)17(22)14-4-6-16(18)7-5-14/h4-7,9-10,15H,2-3,8,11-12H2,1H3
• InChIKey: IVVJLXCNQXYJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: (4-chlorophenyl){1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.451529
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84375507
• LogD (pH = 7.4): 2.5178995
• Log P: 2.9298046
• 摩尔折射率: 100.3539 cm^3
• 极化性: 34.09576 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4