N-{1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyridin-2-amine

• ChemBase编号: 593418
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(Nc2ncccc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C22H26FN3O/c1-21(2)15-22(21,16-6-8-17(23)9-7-16)20(27)26-13-10-18(11-14-26)25-19-5-3-4-12-24-19/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,24,25)
• InChIKey: SVSIVAGKFMIILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyridin-2-amine
• IUPAC传统名: N-{1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyridin-2-amine
• 别名: N-(1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-piperidinyl)-2-pyridinamine

理论计算性质

JChem

• LogD (pH = 7.4): 3.2134187
• Log P: 3.2758923
• 摩尔折射率: 105.366 cm^3
• 极化性: 39.82068 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2871268

Provided by Chembridge

• Log P: 3.92
• LOG S: -5.23
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1