N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 760313
• 分子式: C19H27F3N2O2
• 平均质量: 372.4250896
• 单一同位素质量: 372.20246277
• SMILES: C(c1cc(C(CNC(=O)CC2CCN(CC2)C(C)C)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C19H27F3N2O2/c1-13(2)24-8-6-14(7-9-24)10-18(26)23-12-17(25)15-4-3-5-16(11-15)19(20,21)22/h3-5,11,13-14,17,25H,6-10,12H2,1-2H3,(H,23,26)
• InChIKey: PPZBNQLQBXOOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.829319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7207131
• LogD (pH = 7.4): 0.68940777
• Log P: 2.6139846
• 摩尔折射率: 95.3802 cm^3
• 极化性: 36.08 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.51
• LOG S: -4.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7