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

• ChemBase编号: 671929
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O1CCN(CC1)CCOc1ccccc1CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C23H31N3O2/c1-2-10-23(28-18-15-25-13-16-27-17-14-25)20(7-1)19-26-12-6-4-9-22(26)21-8-3-5-11-24-21/h1-3,5,7-8,10-11,22H,4,6,9,12-19H2
• InChIKey: LWCUUSLITLHVNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36075374
• LogD (pH = 7.4): 2.9115071
• Log P: 3.2077105
• 摩尔折射率: 111.9783 cm^3
• 极化性: 44.093033 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.35
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7