N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopentanamine

• ChemBase编号: 843231
• 分子式: C17H18F2N2O
• 平均质量: 304.3344264
• 单一同位素质量: 304.13871965
• SMILES: c1(c(CNC2CCCC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC1CCCC1
• InChI: InChI=1S/C17H18F2N2O/c18-13-7-8-16(15(19)10-13)22-17-12(4-3-9-20-17)11-21-14-5-1-2-6-14/h3-4,7-10,14,21H,1-2,5-6,11H2
• InChIKey: BEJVHJKNDSAJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopentanamine
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.93287456
• LogD (pH = 7.4): 2.2439911
• Log P: 4.048773
• 摩尔折射率: 80.5494 cm^3
• 极化性: 30.93536 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.09
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5