(2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine

• ChemBase编号: 850586
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: c12c(CN(CC3N(CCC3)CC)CC3CCN(CC3)CCOC)cccc1non2
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc2c1non2)CC1CCCN1CC
• InChI: InChI=1S/C23H37N5O2/c1-3-28-11-5-7-21(28)18-27(16-19-9-12-26(13-10-19)14-15-29-2)17-20-6-4-8-22-23(20)25-30-24-22/h4,6,8,19,21H,3,5,7,9-18H2,1-2H3
• InChIKey: SWRVZGIGLRRMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.917795
• LogD (pH = 7.4): -1.9352334
• Log P: 2.5461137
• 摩尔折射率: 121.969 cm^3
• 极化性: 48.099003 Å^3
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.79
• LOG S: 1.23
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 8