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

• ChemBase编号: 773624
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(cn(nc1)CC)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)CC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H36N4O/c1-3-28-19-21(15-25-28)17-26(11-12-29-2)16-20-7-6-10-27(18-20)24-13-22-8-4-5-9-23(22)14-24/h4-5,8-9,15,19-20,24H,3,6-7,10-14,16-18H2,1-2H3
• InChIKey: BWTVJSRSLXVGIB-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}[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(1-ethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(1-ethyl-1H-pyrazol-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): -1.6893687
• LogD (pH = 7.4): 0.53609747
• Log P: 3.2940886
• 摩尔折射率: 131.8139 cm^3
• 极化性: 46.418194 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.92
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7