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

• ChemBase编号: 579986
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: N1(C(=O)Cc2c(O)cccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cc1ccccc1O
• InChI: InChI=1S/C19H20F2N2O2/c20-16-8-7-14(11-17(16)21)22-15-5-3-9-23(12-15)19(25)10-13-4-1-2-6-18(13)24/h1-2,4,6-8,11,15,22,24H,3,5,9-10,12H2
• InChIKey: BNKAWIQLJNDMAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.960181
• LogD (pH = 7.4): 2.9675646
• Log P: 2.9733057
• 摩尔折射率: 92.8889 cm^3
• 极化性: 34.402515 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.23
• LOG S: -3.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4