3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 573539
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: C(=O)(N1CC(Cc2cc(OC)ccc2)(CO)CCC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c1-30-19-8-2-5-16(11-19)13-21(15-28)9-4-10-27(14-21)20(29)26-18-7-3-6-17(12-18)22(23,24)25/h2-3,5-8,11-12,28H,4,9-10,13-15H2,1H3,(H,26,29)
• InChIKey: ARRCACVHCZOXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-3-(3-methoxybenzyl)-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.161861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9358814
• LogD (pH = 7.4): 3.9358807
• Log P: 3.9358814
• 摩尔折射率: 109.3104 cm^3
• 极化性: 40.44591 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -5.64
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4