4-[(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 779700
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C24H26N4O/c29-24(22-16-21(22)19-4-2-1-3-5-19)27-13-8-20(9-14-27)23-26-12-15-28(23)17-18-6-10-25-11-7-18/h1-7,10-12,15,20-22H,8-9,13-14,16-17H2/t21-,22+/m0/s1
• InChIKey: AAOKZBLOBGSWKF-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 4-[(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• 别名: 4-{[2-(1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}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): 1.6927779
• LogD (pH = 7.4): 2.5891695
• Log P: 2.6224568
• 摩尔折射率: 112.8462 cm^3
• 极化性: 43.51861 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5