N-(4-chloro-3-fluorophenyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 534808
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)Nc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(N1CCC(CC1)CCn1ccnc1C)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H22ClFN4O/c1-13-21-7-11-23(13)8-4-14-5-9-24(10-6-14)18(25)22-15-2-3-16(19)17(20)12-15/h2-3,7,11-12,14H,4-6,8-10H2,1H3,(H,22,25)
• InChIKey: YHSKOERAORYYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-fluorophenyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-3-fluorophenyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-chloro-3-fluorophenyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.935457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9239655
• LogD (pH = 7.4): 2.6918
• Log P: 2.9368784
• 摩尔折射率: 97.7215 cm^3
• 极化性: 36.364803 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4