3-fluoro-2-methoxy-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide

• ChemBase编号: 643477
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: c1(c(c(F)ccc1)OC)C(=O)NCCC(=O)N1CCC(CC1)C
• Canonical SMILES: COc1c(F)cccc1C(=O)NCCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C17H23FN2O3/c1-12-7-10-20(11-8-12)15(21)6-9-19-17(22)13-4-3-5-14(18)16(13)23-2/h3-5,12H,6-11H2,1-2H3,(H,19,22)
• InChIKey: JKJOGOUHHMEIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-methoxy-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide
• IUPAC传统名: 3-fluoro-2-methoxy-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide
• 别名: 3-fluoro-2-methoxy-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.567194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5253835
• LogD (pH = 7.4): 1.5253834
• Log P: 1.5253836
• 摩尔折射率: 85.8029 cm^3
• 极化性: 32.451855 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5