4-({2-[1-(2-methoxy-6-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 626085
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2c(OC)cccc2C)CCC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C23H26N4O2/c1-17-5-3-7-20(29-2)21(17)23(28)27-13-4-6-19(16-27)22-25-12-14-26(22)15-18-8-10-24-11-9-18/h3,5,7-12,14,19H,4,6,13,15-16H2,1-2H3
• InChIKey: ABSFSSFHYSXUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(2-methoxy-6-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(2-methoxy-6-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(2-methoxy-6-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8720123
• LogD (pH = 7.4): 2.7559886
• Log P: 2.7876694
• 摩尔折射率: 112.8243 cm^3
• 极化性: 42.784904 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.16
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5