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

• ChemBase编号: 791778
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: c1(c(c(CN2CC(OCc3cnccc3)CCC2)ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H19F3N2O/c19-16-6-5-14(17(20)18(16)21)10-23-8-2-4-15(11-23)24-12-13-3-1-7-22-9-13/h1,3,5-7,9,15H,2,4,8,10-12H2
• InChIKey: HVOFFEPATSVPNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.14066
• LogD (pH = 7.4): 3.2096496
• Log P: 3.2681382
• 摩尔折射率: 85.9603 cm^3
• 极化性: 32.448853 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: 2.49
• LOG S: -1.47
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5