3-(4-chlorobenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase编号: 764082
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: n1c(c[nH]c1C)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H20ClN3O/c1-12-19-9-16(20-12)11-21-8-2-3-14(10-21)17(22)13-4-6-15(18)7-5-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,19,20)
• InChIKey: HVXAVYUWJJZSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• 别名: (4-chlorophenyl){1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 13.442183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0207717
• LogD (pH = 7.4): 2.3670514
• Log P: 2.588011
• 摩尔折射率: 88.3238 cm^3
• 极化性: 34.105953 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.53
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4