3-(3-chlorobenzoyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 578555
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1([nH]c(nc1C)CC)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H24ClN3O/c1-3-18-21-13(2)17(22-18)12-23-9-5-7-15(11-23)19(24)14-6-4-8-16(20)10-14/h4,6,8,10,15H,3,5,7,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: RWHTXIUNLMRYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: (3-chlorophenyl){1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.457756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8299265
• LogD (pH = 7.4): 2.8511164
• Log P: 3.2584462
• 摩尔折射率: 97.9419 cm^3
• 极化性: 37.708202 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.9
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4