(2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 636608
• 分子式: C25H39N5O
• 平均质量: 425.61006
• 单一同位素质量: 425.31546089
• SMILES: c12c(CN(CC3CN(C4CCCC4)CCC3)CCN3CCCCC3)cccc1non2
• Canonical SMILES: C1CCN(CC1)CCN(Cc1cccc2c1non2)CC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C25H39N5O/c1-4-13-28(14-5-1)16-17-29(20-22-9-6-12-24-25(22)27-31-26-24)18-21-8-7-15-30(19-21)23-10-2-3-11-23/h6,9,12,21,23H,1-5,7-8,10-11,13-20H2
• InChIKey: XJYXROKRTJDSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.760692
• LogD (pH = 7.4): -0.64954644
• Log P: 4.0173416
• 摩尔折射率: 127.4221 cm^3
• 极化性: 50.38121 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.0
• LOG S: -1.61
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 8