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

• ChemBase编号: 833090
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c12c(CN(CC3CN(C4Cc5c(C4)cccc5)CCC3)CCOC)cccc1non2
• Canonical SMILES: COCCN(Cc1cccc2c1non2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32N4O2/c1-30-13-12-28(18-22-9-4-10-24-25(22)27-31-26-24)16-19-6-5-11-29(17-19)23-14-20-7-2-3-8-21(20)15-23/h2-4,7-10,19,23H,5-6,11-18H2,1H3
• InChIKey: SPEGKZXTZGURJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7562361
• LogD (pH = 7.4): 0.74381876
• Log P: 3.8594432
• 摩尔折射率: 124.2387 cm^3
• 极化性: 48.653458 Å^3
• 极化表面积: 54.63 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: 4.1
• LOG S: -2.0
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7