N-(3,4-difluorophenyl)-1-(3-methoxy-4-methylbenzoyl)piperidin-3-amine

• ChemBase编号: 552347
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N2O2/c1-13-5-6-14(10-19(13)26-2)20(25)24-9-3-4-16(12-24)23-15-7-8-17(21)18(22)11-15/h5-8,10-11,16,23H,3-4,9,12H2,1-2H3
• InChIKey: LMLHGHYFZOQXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-(3-methoxy-4-methylbenzoyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(3-methoxy-4-methylbenzoyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-(3-methoxy-4-methylbenzoyl)-3-piperidinamine

理论计算性质

JChem

• 极化性: 36.02165 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6398065
• LogD (pH = 7.4): 3.6522942
• Log P: 3.6524558
• 摩尔折射率: 98.361 cm^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.32