2-(4-fluoro-2-methoxyphenyl)-5-(piperidin-1-ylmethyl)pyridine

• ChemBase编号: 628180
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: c1(c(cc(cc1)F)OC)c1ncc(CN2CCCCC2)cc1
• Canonical SMILES: COc1cc(F)ccc1c1ccc(cn1)CN1CCCCC1
• InChI: InChI=1S/C18H21FN2O/c1-22-18-11-15(19)6-7-16(18)17-8-5-14(12-20-17)13-21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10,13H2,1H3
• InChIKey: GLIFSFLWRLLQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methoxyphenyl)-5-(piperidin-1-ylmethyl)pyridine
• IUPAC传统名: 2-(4-fluoro-2-methoxyphenyl)-5-(piperidin-1-ylmethyl)pyridine
• 别名: 2-(4-fluoro-2-methoxyphenyl)-5-(piperidin-1-ylmethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42211264
• LogD (pH = 7.4): 2.0624084
• Log P: 3.5654426
• 摩尔折射率: 86.0296 cm^3
• 极化性: 34.40079 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.79
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4