1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-phenoxypropan-1-one

• ChemBase编号: 827274
• 分子式: C23H26F3NO3
• 平均质量: 421.4526496
• 单一同位素质量: 421.18647836
• SMILES: C(c1c(CC2(CCN(C(=O)CCOc3ccccc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCOc1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3NO3/c24-23(25,26)20-9-5-4-6-18(20)16-22(17-28)11-13-27(14-12-22)21(29)10-15-30-19-7-2-1-3-8-19/h1-9,28H,10-17H2
• InChIKey: JNRGWDMVWDMDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-phenoxypropan-1-one
• 别名: {1-(3-phenoxypropanoyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7838624
• LogD (pH = 7.4): 3.7838624
• Log P: 3.7838624
• 摩尔折射率: 108.5309 cm^3
• 极化性: 41.053448 Å^3
• 极化表面积: 49.77 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: 3.79
• LOG S: -4.67
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7