2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzene-1,3-diol

• ChemBase编号: 610811
• 分子式: C20H21F2NO3
• 平均质量: 361.3824464
• 单一同位素质量: 361.14894998
• SMILES: C(=O)(c1c(O)cccc1O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Oc1cccc(c1C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C20H21F2NO3/c21-15-9-8-13(11-16(15)22)6-7-14-3-2-10-23(12-14)20(26)19-17(24)4-1-5-18(19)25/h1,4-5,8-9,11,14,24-25H,2-3,6-7,10,12H2
• InChIKey: MDLGEKUMXXXUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzene-1,3-diol
• IUPAC传统名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzene-1,3-diol
• 别名: 2-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1,3-benzenediol

理论计算性质

JChem

• Acid pKa: 8.023402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.4865017
• LogD (pH = 7.4): 5.394871
• Log P: 5.4877915
• 摩尔折射率: 95.235 cm^3
• 极化性: 35.444355 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -4.62
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4