1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 541381
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(CC1)(Cn1cncc1)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C21H26FN3O2/c1-19(2)13-21(19,16-3-5-17(22)6-4-16)18(26)25-10-7-20(27,8-11-25)14-24-12-9-23-15-24/h3-6,9,12,15,27H,7-8,10-11,13-14H2,1-2H3
• InChIKey: XNLWLYILAPKPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.25161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2349331
• LogD (pH = 7.4): 1.6994243
• Log P: 1.7652017
• 摩尔折射率: 101.049 cm^3
• 极化性: 38.798878 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.14
• LOG S: -3.74
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4