2-ethoxy-5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase编号: 619748
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: N1(CC(c2ccc(cc2)F)CC1)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O/c1-2-22-18-8-3-14(11-20-18)12-21-10-9-16(13-21)15-4-6-17(19)7-5-15/h3-8,11,16H,2,9-10,12-13H2,1H3
• InChIKey: KUPXBTFAPOLVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-ethoxy-5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyridine
• 别名: 2-ethoxy-5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52901006
• LogD (pH = 7.4): 2.2410889
• Log P: 3.5378406
• 摩尔折射率: 86.2931 cm^3
• 极化性: 32.95827 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.24
• LOG S: -3.15
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5