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

• ChemBase编号: 415521
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: N1(C(=O)C(N)(C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H24F2N2O/c1-17(2,20)16(22)21-9-3-4-13(11-21)6-5-12-7-8-14(18)15(19)10-12/h7-8,10,13H,3-6,9,11,20H2,1-2H3
• InChIKey: BQYBJBYWKDIFCL-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}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: (2-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-1,1-dimethyl-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2376019
• LogD (pH = 7.4): 1.7650545
• Log P: 3.0181482
• 摩尔折射率: 83.1696 cm^3
• 极化性: 31.854834 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: 3.17
• LOG S: -4.17
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4