3-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 636711
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: C1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H21FN2O2/c22-18-7-5-17(6-8-18)21(9-10-21)20(26)24-12-2-4-16(14-24)19(25)15-3-1-11-23-13-15/h1,3,5-8,11,13,16H,2,4,9-10,12,14H2
• InChIKey: XAZILWWFJDOSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 3-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carbonyl}pyridine
• 别名: (1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-piperidinyl)(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.847962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7874334
• LogD (pH = 7.4): 2.7948692
• Log P: 2.794965
• 摩尔折射率: 96.359 cm^3
• 极化性: 36.9049 Å^3
• 极化表面积: 50.27 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: 0
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4