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

• ChemBase编号: 400667
• 分子式: C24H38N2O
• 平均质量: 370.57132
• 单一同位素质量: 370.29841385
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(CC2CCCC2)CCOC)CCC1
• Canonical SMILES: COCCN(CC1CCCC1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H38N2O/c1-27-14-13-25(17-20-7-2-3-8-20)18-21-9-6-12-26(19-21)24-15-22-10-4-5-11-23(22)16-24/h4-5,10-11,20-21,24H,2-3,6-9,12-19H2,1H3
• InChIKey: ANGIQLVZFRWOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopentylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• IUPAC传统名: (cyclopentylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• 别名: (cyclopentylmethyl){[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: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.74689
• LogD (pH = 7.4): 0.43821737
• Log P: 4.454662
• 摩尔折射率: 114.6933 cm^3
• 极化性: 44.921963 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.45
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7