3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 563489
• 分子式: C24H35F3N2O2
• 平均质量: 440.5421096
• 单一同位素质量: 440.26506303
• SMILES: C(c1cc(CNC(=O)CCC2CCN(CC3CC(OCC3)(C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H35F3N2O2/c1-23(2)15-20(10-13-31-23)17-29-11-8-18(9-12-29)6-7-22(30)28-16-19-4-3-5-21(14-19)24(25,26)27/h3-5,14,18,20H,6-13,15-17H2,1-2H3,(H,28,30)
• InChIKey: NASAWUMMMVCXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.113334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5499191
• LogD (pH = 7.4): 1.1503583
• Log P: 4.034444
• 摩尔折射率: 117.2018 cm^3
• 极化性: 44.57695 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7