(2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 473345
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c12c(CN(CC3CN(C4CCCCC4)CCC3)Cc3cnccc3)cccc1non2
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CN(Cc1cccc2c1non2)Cc1cccnc1
• InChI: InChI=1S/C25H33N5O/c1-2-10-23(11-3-1)30-14-6-8-21(18-30)17-29(16-20-7-5-13-26-15-20)19-22-9-4-12-24-25(22)28-31-27-24/h4-5,7,9,12-13,15,21,23H,1-3,6,8,10-11,14,16-19H2
• InChIKey: ZEEGFTAXBWFINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1533065
• LogD (pH = 7.4): 0.8458804
• Log P: 4.0997
• 摩尔折射率: 124.3177 cm^3
• 极化性: 49.066418 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 4.48
• LOG S: -2.36
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7