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

• ChemBase编号: 788573
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: C1(C(=O)N2CCC(CC2)Oc2ccncc2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C20H21FN2O2/c21-16-3-1-15(2-4-16)20(9-10-20)19(24)23-13-7-18(8-14-23)25-17-5-11-22-12-6-17/h1-6,11-12,18H,7-10,13-14H2
• InChIKey: QUFOUULAVXPYQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.743704
• LogD (pH = 7.4): 2.421045
• Log P: 2.463919
• 摩尔折射率: 92.2982 cm^3
• 极化性: 35.684208 Å^3
• 极化表面积: 42.43 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: 2.82
• LOG S: -4.09
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4