2-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-4-methoxyphenol

• ChemBase编号: 747192
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: C(=O)(c1c(ccc(c1)OC)O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C19H20F2N2O3/c1-26-14-5-7-18(24)15(10-14)19(25)23-8-2-3-13(11-23)22-12-4-6-16(20)17(21)9-12/h4-7,9-10,13,22,24H,2-3,8,11H2,1H3
• InChIKey: ZKEZELNXRPAJRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.605441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4724855
• LogD (pH = 7.4): 3.4592407
• Log P: 3.485469
• 摩尔折射率: 95.3007 cm^3
• 极化性: 34.91935 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.2
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4