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

• ChemBase编号: 645200
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: C1(C(=O)N[C@@H]2[C@@H](N3CCCCC3)COC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C19H25FN2O2/c20-15-6-4-14(5-7-15)19(8-9-19)18(23)21-16-12-24-13-17(16)22-10-2-1-3-11-22/h4-7,16-17H,1-3,8-13H2,(H,21,23)/t16-,17-/m0/s1
• InChIKey: WNFXAJZRTWMLLH-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.994674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3669077
• LogD (pH = 7.4): 2.0801473
• Log P: 2.5757484
• 摩尔折射率: 90.1502 cm^3
• 极化性: 35.17274 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.79
• LOG S: -4.01
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4