4-fluoro-N-{[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 365366
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: C1(C(=O)N2CC(CNC(=O)c3ccc(cc3)F)CCC2)(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H25FN2O2/c24-20-10-8-18(9-11-20)21(27)25-15-17-5-4-14-26(16-17)22(28)23(12-13-23)19-6-2-1-3-7-19/h1-3,6-11,17H,4-5,12-16H2,(H,25,27)
• InChIKey: AOVRLNUZWDCILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-fluoro-N-{[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 4-fluoro-N-({1-[(1-phenylcyclopropyl)carbonyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.415736
• LogD (pH = 7.4): 3.4157364
• Log P: 3.4157364
• 摩尔折射率: 106.6862 cm^3
• 极化性: 40.574417 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5