5-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methoxypyridine

• ChemBase编号: 362733
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: N1(Cc2cnc(cc2)OC)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O/c1-23-19-7-4-17(13-21-19)14-22-10-8-16(9-11-22)12-15-2-5-18(20)6-3-15/h2-7,13,16H,8-12,14H2,1H3
• InChIKey: NKIQHPPFTQJQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methoxypyridine
• IUPAC传统名: 5-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-2-methoxypyridine
• 别名: 5-{[4-(4-fluorobenzyl)piperidin-1-yl]methyl}-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2370015
• LogD (pH = 7.4): 3.0059242
• Log P: 3.992216
• 摩尔折射率: 90.8235 cm^3
• 极化性: 34.801785 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: 3.9
• LOG S: -3.81
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5