4-({1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)morpholine

• ChemBase编号: 462950
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: c1(c(c(CN2CC(CN3CCOCC3)CCC2)ccc1F)F)OC
• Canonical SMILES: COc1c(F)ccc(c1F)CN1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H26F2N2O2/c1-23-18-16(19)5-4-15(17(18)20)13-22-6-2-3-14(12-22)11-21-7-9-24-10-8-21/h4-5,14H,2-3,6-13H2,1H3
• InChIKey: BQEFWRFIFKXINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(2,4-difluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)morpholine
• 别名: 4-{[1-(2,4-difluoro-3-methoxybenzyl)piperidin-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.792689
• LogD (pH = 7.4): 1.4754986
• Log P: 2.3528383
• 摩尔折射率: 90.7415 cm^3
• 极化性: 34.74172 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.28
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5