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

• ChemBase编号: 853777
• 分子式: C18H19ClF2N2O
• 平均质量: 352.8060664
• 单一同位素质量: 352.11539736
• SMILES: c1(c(c(CN2CCC(CC2)OCc2cnccc2)ccc1F)F)Cl
• Canonical SMILES: Fc1ccc(c(c1Cl)F)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H19ClF2N2O/c19-17-16(20)4-3-14(18(17)21)11-23-8-5-15(6-9-23)24-12-13-2-1-7-22-10-13/h1-4,7,10,15H,5-6,8-9,11-12H2
• InChIKey: SRSTWLFMANZWSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.4
• 极化表面积: 25.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0446954
• LogD (pH = 7.4): 3.2010734
• Log P: 3.272078
• 摩尔折射率: 90.7695 cm^3
• 极化性: 34.6874 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5