1-[2-(dimethylamino)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 422854
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H26F3N3O2/c1-24(2)11-12-25-13-15(5-8-17(25)26)18(27)23-10-9-14-3-6-16(7-4-14)19(20,21)22/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,23,27)
• InChIKey: VGHFBTPWGLJWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.293254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0610275
• LogD (pH = 7.4): 0.6942864
• Log P: 1.7936482
• 摩尔折射率: 97.9208 cm^3
• 极化性: 36.709984 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.55
• LOG S: -2.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6