3-[(2-fluorophenyl)formamido]-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}propanamide

• ChemBase编号: 447426
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: c1(C(=O)NCCC(=O)NCCCN2C(CO)CCCC2)c(F)cccc1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H28FN3O3/c20-17-8-2-1-7-16(17)19(26)22-11-9-18(25)21-10-5-13-23-12-4-3-6-15(23)14-24/h1-2,7-8,15,24H,3-6,9-14H2,(H,21,25)(H,22,26)
• InChIKey: WBFGDSZFTSTFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}propanamide
• 别名: 2-fluoro-N-[3-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)-3-oxopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.247368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6016963
• LogD (pH = 7.4): -1.0292767
• Log P: 0.6206291
• 摩尔折射率: 98.7414 cm^3
• 极化性: 37.589024 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.11
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 9