N-{[1-(3-carbamoylpropanoyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase编号: 456917
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N1(C(=O)CCC(=O)N)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O3/c18-14-5-3-13(4-6-14)17(24)20-10-12-2-1-9-21(11-12)16(23)8-7-15(19)22/h3-6,12H,1-2,7-11H2,(H2,19,22)(H,20,24)
• InChIKey: VZRBECIWIASHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-carbamoylpropanoyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC传统名: N-{[1-(3-carbamoylpropanoyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• 别名: N-{[1-(4-amino-4-oxobutanoyl)-3-piperidinyl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.753397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.03595827
• LogD (pH = 7.4): -0.035957836
• Log P: -0.035957813
• 摩尔折射率: 87.4065 cm^3
• 极化性: 33.01326 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.29
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6