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

• ChemBase编号: 679839
• 分子式: C15H20F2N2O
• 平均质量: 282.3289064
• 单一同位素质量: 282.15436971
• SMILES: N1(C(=O)CN)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: NCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H20F2N2O/c16-13-6-5-11(8-14(13)17)3-4-12-2-1-7-19(10-12)15(20)9-18/h5-6,8,12H,1-4,7,9-10,18H2
• InChIKey: LOCQFEWFQVYBIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.47130644
• LogD (pH = 7.4): 1.2127773
• Log P: 2.016618
• 摩尔折射率: 73.9624 cm^3
• 极化性: 28.192642 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.37
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4