1-(4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]cyclopropane-1-carboxamide

• ChemBase编号: 671804
• 分子式: C15H19FN2O2
• 平均质量: 278.3219632
• 单一同位素质量: 278.14305608
• SMILES: C1(C(=O)N[C@H]2[C@H](O)CNCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O2/c16-11-3-1-10(2-4-11)15(6-7-15)14(20)18-12-5-8-17-9-13(12)19/h1-4,12-13,17,19H,5-9H2,(H,18,20)/t12-,13-/m1/s1
• InChIKey: CYIPWTWBQGGWMJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.414825
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.398083
• LogD (pH = 7.4): -1.2286227
• Log P: 0.7591677
• 摩尔折射率: 72.8277 cm^3
• 极化性: 28.48136 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.09
• LOG S: -2.62
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3