1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 771005
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(C(=O)N2CCCC2)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29FN2O2/c1-21(2)15-22(21,17-5-7-18(23)8-6-17)20(27)25-13-9-16(10-14-25)19(26)24-11-3-4-12-24/h5-8,16H,3-4,9-15H2,1-2H3
• InChIKey: LIYKIPVULVZSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7357635
• LogD (pH = 7.4): 2.735764
• Log P: 2.735764
• 摩尔折射率: 103.0331 cm^3
• 极化性: 39.685856 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.67
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3