4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine

• ChemBase编号: 864211
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C23H29N3O/c27-23(21-15-20(21)18-7-2-1-3-8-18)25-12-9-19(10-13-25)22-24-11-14-26(22)16-17-5-4-6-17/h1-3,7-8,11,14,17,19-21H,4-6,9-10,12-13,15-16H2/t20-,21+/m0/s1
• InChIKey: WVDKGCWVHBUSKI-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6604495
• LogD (pH = 7.4): 3.3102844
• Log P: 3.340802
• 摩尔折射率: 106.9335 cm^3
• 极化性: 41.462475 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.58
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5