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

• ChemBase编号: 522551
• 分子式: C23H26F3NO3
• 平均质量: 421.4526496
• 单一同位素质量: 421.18647836
• SMILES: C(=O)(N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C23H26F3NO3/c1-30-20(18-7-3-2-4-8-18)21(29)27-12-10-22(16-28,11-13-27)15-17-6-5-9-19(14-17)23(24,25)26/h2-9,14,20,28H,10-13,15-16H2,1H3
• InChIKey: HBPPHDYLWHZMOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.31
• 极化表面积: 49.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.792254
• LogD (pH = 7.4): 3.792254
• Log P: 3.792254
• 摩尔折射率: 108.6807 cm^3
• 极化性: 41.06095 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7