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

• ChemBase编号: 645695
• 分子式: C23H26F3NO3
• 平均质量: 421.4526496
• 单一同位素质量: 421.18647836
• SMILES: C(c1cc(CC2(CCN(Cc3ccc(C(=O)OC)cc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3NO3/c1-30-21(29)19-7-5-17(6-8-19)15-27-11-9-22(16-28,10-12-27)14-18-3-2-4-20(13-18)23(24,25)26/h2-8,13,28H,9-12,14-16H2,1H3
• InChIKey: HVFNVJZZGNNYGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5919266
• LogD (pH = 7.4): 3.327511
• Log P: 4.531002
• 摩尔折射率: 110.2361 cm^3
• 极化性: 41.405857 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: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.92
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6