N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 826842
• 分子式: C20H28F3N3O2
• 平均质量: 399.4504296
• 单一同位素质量: 399.21336181
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H28F3N3O2/c1-25(14-10-17-6-2-3-12-24-17)18(27)8-7-16-5-4-13-26(15-16)19(28)9-11-20(21,22)23/h2-3,6,12,16H,4-5,7-11,13-15H2,1H3
• InChIKey: VYCADUGUNKUGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9582855
• LogD (pH = 7.4): 2.0016747
• Log P: 2.0022593
• 摩尔折射率: 100.0 cm^3
• 极化性: 38.002396 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.07
• LOG S: -4.23
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8