5-(4-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase编号: 762654
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C2CCN(CC2)Cc2ccc(OC34CN(CC3)CCC4)cc2)CCOCC1
• Canonical SMILES: O1CCN(CC1)C1CCN(CC1)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C23H35N3O2/c1-8-23(9-13-25(10-1)19-23)28-22-4-2-20(3-5-22)18-24-11-6-21(7-12-24)26-14-16-27-17-15-26/h2-5,21H,1,6-19H2
• InChIKey: YWUVBKXLMXMYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-(4-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• 别名: 5-{4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.402678
• LogD (pH = 7.4): -1.9003352
• Log P: 1.8616896
• 摩尔折射率: 113.6058 cm^3
• 极化性: 44.672935 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.67
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5