3-[({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 345832
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H23FN2O2/c1-23-18-5-4-16(19(20)11-18)13-22-9-6-17(7-10-22)24-14-15-3-2-8-21-12-15/h2-5,8,11-12,17H,6-7,9-10,13-14H2,1H3
• InChIKey: LBVNZGRQGNRQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-({[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18103544
• LogD (pH = 7.4): 1.9242731
• Log P: 2.36766
• 摩尔折射率: 92.2115 cm^3
• 极化性: 35.56595 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -1.45
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6