1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 407555
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)c1cc(c(N2CCCC2)cc1)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)N1CCCC1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H23ClN4O/c20-16-13-15(3-4-17(16)23-9-1-2-10-23)19(25)24-11-5-14(6-12-24)18-21-7-8-22-18/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,21,22)
• InChIKey: POVLAMDVPOFEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-(1H-imidazol-2-yl)piperidine
• 别名: 1-[3-chloro-4-(1-pyrrolidinyl)benzoyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8951596
• LogD (pH = 7.4): 2.618174
• Log P: 2.6634212
• 摩尔折射率: 100.8959 cm^3
• 极化性: 37.70593 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.52
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3