4-({2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 648488
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H24N4O2/c28-23(19-3-4-21-18(14-19)7-13-29-21)27-11-1-2-20(16-27)22-25-10-12-26(22)15-17-5-8-24-9-6-17/h3-6,8-10,12,14,20H,1-2,7,11,13,15-16H2
• InChIKey: QJYKZRFOAZOGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 极化性: 42.052246 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3984793
• LogD (pH = 7.4): 2.2824557
• Log P: 2.3141365
• 摩尔折射率: 111.0927 cm^3

Provided by Chembridge

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.96