2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 513292
• 分子式: C18H25F3N4O2
• 平均质量: 386.4119096
• 单一同位素质量: 386.19296072
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2/c1-11-9-25(10-12(2)27-11)13-5-7-24(8-6-13)17-14(16(22)26)3-4-15(23-17)18(19,20)21/h3-4,11-13H,5-10H2,1-2H3,(H2,22,26)/t11-,12+
• InChIKey: FMXQRAYXACNKQO-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.564281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22524875
• LogD (pH = 7.4): 1.5354514
• Log P: 2.2138696
• 摩尔折射率: 96.6865 cm^3
• 极化性: 35.58601 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.46
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4