1-(5-chloro-2-methoxybenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 829575
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)c1nccn1C)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-20-10-7-19-16(20)12-5-8-21(9-6-12)17(22)14-11-13(18)3-4-15(14)23-2/h3-4,7,10-12H,5-6,8-9H2,1-2H3
• InChIKey: RWMKSEYJCRXHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxybenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(5-chloro-2-methoxybenzoyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(5-chloro-2-methoxybenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5196944
• LogD (pH = 7.4): 2.1829512
• Log P: 2.2155845
• 摩尔折射率: 90.2862 cm^3
• 极化性: 34.216473 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.12
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3