3-amino-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 578839
• 分子式: C16H22F2N2O
• 平均质量: 296.3554864
• 单一同位素质量: 296.17001977
• SMILES: N1(C(=O)CCN)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: NCCC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C16H22F2N2O/c17-14-4-1-5-15(18)13(14)7-6-12-3-2-10-20(11-12)16(21)8-9-19/h1,4-5,12H,2-3,6-11,19H2
• InChIKey: WUGAPQBRDXBXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-amino-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: (3-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.68042076
• LogD (pH = 7.4): 0.5423166
• Log P: 2.2536309
• 摩尔折射率: 78.6618 cm^3
• 极化性: 30.028116 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.73
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5