4-(2-{1-[(2,6-difluoro-3-methylphenyl)methyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 414135
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: c1(CN2C(CCN3CCOCC3)CCCC2)c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1CN1CCCCC1CCN1CCOCC1)F)C
• InChI: InChI=1S/C19H28F2N2O/c1-15-5-6-18(20)17(19(15)21)14-23-8-3-2-4-16(23)7-9-22-10-12-24-13-11-22/h5-6,16H,2-4,7-14H2,1H3
• InChIKey: IKUSHJVKTBIVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(2,6-difluoro-3-methylphenyl)methyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[(2,6-difluoro-3-methylphenyl)methyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-{2-[1-(2,6-difluoro-3-methylbenzyl)-2-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24269065
• LogD (pH = 7.4): 2.548372
• Log P: 3.4837048
• 摩尔折射率: 93.8459 cm^3
• 极化性: 35.79655 Å^3
• 极化表面积: 15.71 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: 3.06
• LOG S: -3.27
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5