N-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 605178
• 分子式: C25H30F3N3O2
• 平均质量: 461.5198096
• 单一同位素质量: 461.22901188
• SMILES: N1(C2CCN(c3cc(NC(=O)c4cc(C(F)(F)F)ccc4)ccc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1cccc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H30F3N3O2/c1-17-15-31(16-18(2)33-17)22-9-11-30(12-10-22)23-8-4-7-21(14-23)29-24(32)19-5-3-6-20(13-19)25(26,27)28/h3-8,13-14,17-18,22H,9-12,15-16H2,1-2H3,(H,29,32)/t17-,18+
• InChIKey: ZWTGDDLZGXOHHA-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9735562
• LogD (pH = 7.4): 3.7466037
• Log P: 4.6924787
• 摩尔折射率: 125.357 cm^3
• 极化性: 46.073196 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.78
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4