N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide

• ChemBase编号: 664604
• 分子式: C21H31F3N2O3
• 平均质量: 416.4776496
• 单一同位素质量: 416.22867752
• SMILES: C(F)(F)(F)CCCN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CCCC(F)(F)F
• InChI: InChI=1S/C21H31F3N2O3/c1-28-18-8-7-17(19(13-18)29-2)14-25-20(27)9-6-16-5-3-11-26(15-16)12-4-10-21(22,23)24/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3,(H,25,27)
• InChIKey: PQSILZUCPRVMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(4,4,4-trifluorobutyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.796228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21664485
• LogD (pH = 7.4): 1.8861202
• Log P: 3.3143287
• 摩尔折射率: 106.3839 cm^3
• 极化性: 40.528263 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7