3-hydroxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide

• ChemBase编号: 663468
• 分子式: C19H27F3N2O2
• 平均质量: 372.4250896
• 单一同位素质量: 372.20246277
• SMILES: C(c1cc(CCN2CC(CN(C(=O)CCO)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OCCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H27F3N2O2/c1-23(18(26)8-11-25)13-16-5-3-9-24(14-16)10-7-15-4-2-6-17(12-15)19(20,21)22/h2,4,6,12,16,25H,3,5,7-11,13-14H2,1H3
• InChIKey: HHIQCSBKYOJBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-hydroxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide
• 别名: 3-hydroxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.771133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9601744
• LogD (pH = 7.4): 0.6177314
• Log P: 2.256775
• 摩尔折射率: 96.1725 cm^3
• 极化性: 36.012577 Å^3
• 极化表面积: 43.78 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: 1.98
• LOG S: -3.61
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8