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

• ChemBase编号: 822269
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2c3c(CC2)cccc3)CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C24H26N4O/c29-24(22-6-5-19-3-1-2-4-21(19)22)27-14-9-20(10-15-27)23-26-13-16-28(23)17-18-7-11-25-12-8-18/h1-4,7-8,11-13,16,20,22H,5-6,9-10,14-15,17H2
• InChIKey: ATGOYSPHLSZLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(2,3-dihydro-1H-inden-1-ylcarbonyl)piperidin-4-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): 1.9191803
• LogD (pH = 7.4): 2.8155718
• Log P: 2.848859
• 摩尔折射率: 113.3388 cm^3
• 极化性: 43.514637 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: 2.38
• LOG S: -2.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4