2-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)propan-1-ol

• ChemBase编号: 442669
• 分子式: C15H16F2N2O2
• 平均质量: 294.2965464
• 单一同位素质量: 294.1179842
• SMILES: c1(c(CNC(CO)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: OCC(NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C15H16F2N2O2/c1-10(9-20)19-8-11-3-2-6-18-15(11)21-12-4-5-13(16)14(17)7-12/h2-7,10,19-20H,8-9H2,1H3
• InChIKey: JFCALDBXOLTRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)propan-1-ol
• IUPAC传统名: 2-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)propan-1-ol
• 别名: 2-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.128801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35183403
• LogD (pH = 7.4): 1.3348614
• Log P: 2.420544
• 摩尔折射率: 74.8473 cm^3
• 极化性: 28.646257 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.06
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6