2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine

• ChemBase编号: 360073
• 分子式: C16H15F3N2O
• 平均质量: 308.2983096
• 单一同位素质量: 308.11364777
• SMILES: c1(c(cc(cc1F)Oc1ncccc1F)F)CN1CCCC1
• Canonical SMILES: Fc1cc(cc(c1CN1CCCC1)F)Oc1ncccc1F
• InChI: InChI=1S/C16H15F3N2O/c17-13-4-3-5-20-16(13)22-11-8-14(18)12(15(19)9-11)10-21-6-1-2-7-21/h3-5,8-9H,1-2,6-7,10H2
• InChIKey: GRBSVZCBKSFPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine
• IUPAC传统名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine
• 别名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine

理论计算性质

JChem

• 极化性: 28.85121 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0702448
• LogD (pH = 7.4): 3.4659042
• Log P: 3.6256182
• 摩尔折射率: 77.1883 cm^3

Provided by Chembridge

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.81