1-(3-chloro-5-methoxybenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 727829
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2cc(cc(c2)OC)Cl)CC1
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H20ClN3O2/c1-20-8-5-19-16(20)12-3-6-21(7-4-12)17(22)13-9-14(18)11-15(10-13)23-2/h5,8-12H,3-4,6-7H2,1-2H3
• InChIKey: CXNQPXJTNHOGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-5-methoxybenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(3-chloro-5-methoxybenzoyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(3-chloro-5-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: 34.223564 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: 2.17
• LOG S: -3.49
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3