2-[({1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 620783
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: C1(C(=O)N2CCC(CC2)OCc2ncccc2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C21H23FN2O2/c22-17-6-4-16(5-7-17)21(10-11-21)20(25)24-13-8-19(9-14-24)26-15-18-3-1-2-12-23-18/h1-7,12,19H,8-11,13-15H2
• InChIKey: VRIBTLQKRONMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-{[(1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.570699
• LogD (pH = 7.4): 2.5787354
• Log P: 2.5788388
• 摩尔折射率: 96.8799 cm^3
• 极化性: 37.53511 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.62
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5