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

• ChemBase编号: 380159
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: N1(Cc2cc(c(cc2)F)C)CC(OCc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1C)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H23FN2O/c1-15-11-16(7-8-19(15)20)12-22-10-4-6-18(13-22)23-14-17-5-2-3-9-21-17/h2-3,5,7-9,11,18H,4,6,10,12-14H2,1H3
• InChIKey: XZLKAJHXLQYTTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1142083
• LogD (pH = 7.4): 2.8820624
• Log P: 3.5776274
• 摩尔折射率: 90.0465 cm^3
• 极化性: 34.811523 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: 2.99
• LOG S: -1.74
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5