2-({2-[1-(2-chloro-5-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 535299
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: C(=O)(c1c(ccc(c1)C)Cl)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1)Cl
• InChI: InChI=1S/C22H23ClN4O/c1-16-7-8-20(23)19(13-16)22(28)27-11-4-5-17(14-27)21-25-10-12-26(21)15-18-6-2-3-9-24-18/h2-3,6-10,12-13,17H,4-5,11,14-15H2,1H3
• InChIKey: VWAOFHMQZDEKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(2-chloro-5-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(2-chloro-5-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(2-chloro-5-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8907006
• LogD (pH = 7.4): 3.6035204
• Log P: 3.6308572
• 摩尔折射率: 110.6437 cm^3
• 极化性: 42.148228 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.9
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4