3-{1-[2-(methylamino)acetyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 613048
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)CNC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CNCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O2/c1-23-13-18(27)25-9-7-14(8-10-25)5-6-17(26)24-12-15-3-2-4-16(11-15)19(20,21)22/h2-4,11,14,23H,5-10,12-13H2,1H3,(H,24,26)
• InChIKey: RZIWCYQNRCBDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(methylamino)acetyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[2-(methylamino)acetyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[1-(N-methylglycyl)piperidin-4-yl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.048476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3250569
• LogD (pH = 7.4): 0.2264047
• Log P: 1.6508502
• 摩尔折射率: 97.2568 cm^3
• 极化性: 36.70809 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.1
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8