3-[({1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 583808
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: C1(C(=O)N2CC(OCc3cnccc3)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H23FN2O2/c22-18-7-5-17(6-8-18)21(9-10-21)20(25)24-12-2-4-19(14-24)26-15-16-3-1-11-23-13-16/h1,3,5-8,11,13,19H,2,4,9-10,12,14-15H2
• InChIKey: ZMRCPFMFHZQAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-{[(1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.8946216
• LogD (pH = 7.4): 2.9539447
• Log P: 2.9547698
• 摩尔折射率: 97.1813 cm^3
• 极化性: 37.534 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.43
• LOG S: -2.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3