N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(2,3,6-trifluorobenzoyl)piperidin-3-yl]propanamide

• ChemBase编号: 553608
• 分子式: C23H26F3N3O2
• 平均质量: 433.4666496
• 单一同位素质量: 433.19771175
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)c(c(ccc1F)F)F
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)c1c(F)ccc(c1F)F)CCc1ccccn1
• InChI: InChI=1S/C23H26F3N3O2/c1-28(14-11-17-6-2-3-12-27-17)20(30)10-7-16-5-4-13-29(15-16)23(31)21-18(24)8-9-19(25)22(21)26/h2-3,6,8-9,12,16H,4-5,7,10-11,13-15H2,1H3
• InChIKey: QZKOHJQWOSXQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(2,3,6-trifluorobenzoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(2,3,6-trifluorobenzoyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(2,3,6-trifluorobenzoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9053
• LogD (pH = 7.4): 2.948689
• Log P: 2.9492733
• 摩尔折射率: 111.3085 cm^3
• 极化性: 41.704243 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -5.47
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7