4-[(3-chloropyridin-4-yl)methyl]-2-(2-methoxyethyl)morpholine

• ChemBase编号: 525701
• 分子式: C13H19ClN2O2
• 平均质量: 270.75516
• 单一同位素质量: 270.11350554
• SMILES: N1(Cc2c(Cl)cncc2)CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C13H19ClN2O2/c1-17-6-3-12-10-16(5-7-18-12)9-11-2-4-15-8-13(11)14/h2,4,8,12H,3,5-7,9-10H2,1H3
• InChIKey: LZQJJFISMCUVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloropyridin-4-yl)methyl]-2-(2-methoxyethyl)morpholine
• IUPAC传统名: 4-[(3-chloropyridin-4-yl)methyl]-2-(2-methoxyethyl)morpholine
• 别名: 4-[(3-chloropyridin-4-yl)methyl]-2-(2-methoxyethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62077796
• LogD (pH = 7.4): 1.142204
• Log P: 1.1552657
• 摩尔折射率: 71.9022 cm^3
• 极化性: 28.24185 Å^3
• 极化表面积: 34.59 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: 0.65
• LOG S: -0.72
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5