1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-[methyl(propan-2-yl)amino]propan-1-one

• ChemBase编号: 337880
• 分子式: C20H30F2N2O
• 平均质量: 352.4618064
• 单一同位素质量: 352.23262003
• SMILES: N1(C(=O)CCN(C(C)C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CN(C(C)C)CCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H30F2N2O/c1-15(2)23(3)12-10-20(25)24-11-4-5-17(14-24)7-6-16-8-9-18(21)19(22)13-16/h8-9,13,15,17H,4-7,10-12,14H2,1-3H3
• InChIKey: BUYUQNNJLGEWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-[methyl(propan-2-yl)amino]propan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-[isopropyl(methyl)amino]propan-1-one
• 别名: (3-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)isopropyl(methyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.41867745
• LogD (pH = 7.4): 1.5568401
• Log P: 3.842642
• 摩尔折射率: 97.8985 cm^3
• 极化性: 37.358192 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7