1-(2-chloro-4,5-difluorobenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 509964
• 分子式: C18H20ClF2N3O
• 平均质量: 367.8207064
• 单一同位素质量: 367.1262964
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C(C)C)CC2)c(cc(c(c1)F)F)Cl
• Canonical SMILES: Clc1cc(F)c(cc1C(=O)N1CCC(CC1)c1nccn1C(C)C)F
• InChI: InChI=1S/C18H20ClF2N3O/c1-11(2)24-8-5-22-17(24)12-3-6-23(7-4-12)18(25)13-9-15(20)16(21)10-14(13)19/h5,8-12H,3-4,6-7H2,1-2H3
• InChIKey: ISBQVZBXPIEGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4,5-difluorobenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2-chloro-4,5-difluorobenzoyl)-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-(2-chloro-4,5-difluorobenzoyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7631109
• LogD (pH = 7.4): 3.4029775
• Log P: 3.4320428
• 摩尔折射率: 93.4232 cm^3
• 极化性: 34.825047 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3