1-(2-fluorophenyl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 538860
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C1(CC1)(C(=O)NCc1c(N2CC(O)CCC2)nccc1)c1c(F)cccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C21H24FN3O2/c22-18-8-2-1-7-17(18)21(9-10-21)20(27)24-13-15-5-3-11-23-19(15)25-12-4-6-16(26)14-25/h1-3,5,7-8,11,16,26H,4,6,9-10,12-14H2,(H,24,27)
• InChIKey: SPZGGQIUKUZRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.146483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1106331
• LogD (pH = 7.4): 2.767447
• Log P: 2.7904687
• 摩尔折射率: 102.2755 cm^3
• 极化性: 38.613388 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.16
• LOG S: -4.48
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5