(2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 711424
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c12c(non1)ccc(c2)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)non2)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H33N5O/c1-2-8-23(9-3-1)30-13-5-7-22(19-30)18-29(17-21-6-4-12-26-15-21)16-20-10-11-24-25(14-20)28-31-27-24/h4,6,10-12,14-15,22-23H,1-3,5,7-9,13,16-19H2
• InChIKey: HOTPJMJTTJXBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-5-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): -0.9160914
• LogD (pH = 7.4): 0.90339625
• Log P: 4.0997
• 摩尔折射率: 124.3177 cm^3
• 极化性: 49.06529 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: -2.48
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7