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

• ChemBase编号: 544279
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(onc1C)C)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)noc1C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H35N3O2/c1-18-24(19(2)29-25-18)17-26(11-12-28-3)15-20-7-6-10-27(16-20)23-13-21-8-4-5-9-22(21)14-23/h4-5,8-9,20,23H,6-7,10-17H2,1-3H3
• InChIKey: XQPXIEJBXFYIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6592944
• LogD (pH = 7.4): 0.52091795
• Log P: 3.2048974
• 摩尔折射率: 119.3451 cm^3
• 极化性: 45.502007 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.69
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8