N-(4-methoxy-2-methylphenyl)-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide

• ChemBase编号: 853281
• 分子式: C20H29F3N2O2
• 平均质量: 386.4516696
• 单一同位素质量: 386.21811284
• SMILES: C(F)(F)(F)CCCN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)CCCC(F)(F)F
• InChI: InChI=1S/C20H29F3N2O2/c1-15-13-17(27-2)7-8-18(15)24-19(26)9-6-16-5-3-11-25(14-16)12-4-10-20(21,22)23/h7-8,13,16H,3-6,9-12,14H2,1-2H3,(H,24,26)
• InChIKey: ONKGQKLGIOPTGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.180833
• LogD (pH = 7.4): 2.8503082
• Log P: 4.278517
• 摩尔折射率: 101.9077 cm^3
• 极化性: 37.8951 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4