4-[2-(2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase编号: 730670
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)CCC(CC1)c1ccncc1
• Canonical SMILES: O1CCN(CC1)CCOc1ccccc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C23H31N3O2/c1-2-4-23(28-18-15-25-13-16-27-17-14-25)22(3-1)19-26-11-7-21(8-12-26)20-5-9-24-10-6-20/h1-6,9-10,21H,7-8,11-19H2
• InChIKey: XGVWKSSPRQSBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC传统名: 4-[2-(2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)ethyl]morpholine
• 别名: 4-(2-{2-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenoxy}ethyl)morpholine

理论计算性质

JChem

• LogD (pH = 7.4): 1.3893917
• Log P: 2.6106322
• 摩尔折射率: 112.7862 cm^3
• 极化性: 44.01562 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4962827

Provided by Chembridge

• Log P: 1.61
• LOG S: -1.05
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0