4-({2-[1-(7-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 418143
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1cc2c(o1)c(C)ccc2)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C24H24N4O2/c1-17-4-2-5-19-14-21(30-22(17)19)24(29)28-12-3-6-20(16-28)23-26-11-13-27(23)15-18-7-9-25-10-8-18/h2,4-5,7-11,13-14,20H,3,6,12,15-16H2,1H3
• InChIKey: CYPVBIFUVVYLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(7-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(7-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(7-methyl-1-benzofuran-2-yl)carbonyl]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): 2.1088083
• LogD (pH = 7.4): 2.9927845
• Log P: 3.0244653
• 摩尔折射率: 115.0797 cm^3
• 极化性: 44.65466 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.06
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4