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

• ChemBase编号: 341557
• 分子式: C21H30F3N3O2
• 平均质量: 413.4770096
• 单一同位素质量: 413.22901188
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CCNC(=O)C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCCC(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H30F3N3O2/c1-16(28)25-10-6-20(29)26(2)15-18-8-12-27(13-9-18)11-7-17-4-3-5-19(14-17)21(22,23)24/h3-5,14,18H,6-13,15H2,1-2H3,(H,25,28)
• InChIKey: PQLDFIKOPKFZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• IUPAC传统名: 3-acetamido-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• 别名: N~3~-acetyl-N~1~-methyl-N~1~-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.961106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2466307
• LogD (pH = 7.4): 0.37039188
• Log P: 1.927183
• 摩尔折射率: 107.3726 cm^3
• 极化性: 40.28527 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8