1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

• ChemBase编号: 773018
• 分子式: C20H29F3N4O
• 平均质量: 398.4656696
• 单一同位素质量: 398.22934623
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCC(F)(F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCC(F)(F)F
• InChI: InChI=1S/C20H29F3N4O/c1-15-3-2-4-17(25-15)13-26-9-7-18(8-10-26)27-11-5-16(6-12-27)19(28)24-14-20(21,22)23/h2-4,16,18H,5-14H2,1H3,(H,24,28)
• InChIKey: RPAQBQFTGWFBKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.3943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6317196
• LogD (pH = 7.4): -1.0065655
• Log P: 0.90820897
• 摩尔折射率: 102.5151 cm^3
• 极化性: 38.976105 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.24
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5