N-[(1-cyclopentanecarbonylpiperidin-3-yl)methyl]-4-fluorobenzamide

• ChemBase编号: 461313
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)C2CCCC2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)C1CCCC1
• InChI: InChI=1S/C19H25FN2O2/c20-17-9-7-15(8-10-17)18(23)21-12-14-4-3-11-22(13-14)19(24)16-5-1-2-6-16/h7-10,14,16H,1-6,11-13H2,(H,21,23)
• InChIKey: XLTZXPVUVMFQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentanecarbonylpiperidin-3-yl)methyl]-4-fluorobenzamide
• IUPAC传统名: N-[(1-cyclopentanecarbonylpiperidin-3-yl)methyl]-4-fluorobenzamide
• 别名: N-{[1-(cyclopentylcarbonyl)-3-piperidinyl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.6150556
• Log P: 2.6150556
• 摩尔折射率: 91.2922 cm^3
• 极化性: 34.687702 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.7629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.615054

Provided by Chembridge

• Log P: 1.96
• LOG S: -4.69
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1