N-(3,4-dimethoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-amine

• ChemBase编号: 397604
• 分子式: C21H23F3N2O3
• 平均质量: 408.4141296
• 单一同位素质量: 408.16607727
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O3/c1-28-18-9-8-16(12-19(18)29-2)25-17-7-4-10-26(13-17)20(27)14-5-3-6-15(11-14)21(22,23)24/h3,5-6,8-9,11-12,17,25H,4,7,10,13H2,1-2H3
• InChIKey: JLQRAXORCNFVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3903542
• LogD (pH = 7.4): 3.570939
• Log P: 3.5738077
• 摩尔折射率: 105.3239 cm^3
• 极化性: 38.489277 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.81
• LOG S: -5.41
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3