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

• ChemBase编号: 570982
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(c1c(OC)cccc1C)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C23H26N4O2/c1-17-6-5-8-20(29-2)21(17)23(28)26-13-9-18(10-14-26)22-25-12-15-27(22)16-19-7-3-4-11-24-19/h3-8,11-12,15,18H,9-10,13-14,16H2,1-2H3
• InChIKey: TZIVTLDCTPCMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(2-methoxy-6-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(2-methoxy-6-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(2-methoxy-6-methylbenzoyl)-4-piperidinyl]-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): 1.9590803
• LogD (pH = 7.4): 2.6843326
• Log P: 2.713234
• 摩尔折射率: 112.4561 cm^3
• 极化性: 42.787506 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: 1.6
• LOG S: -2.11
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5