{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 445486
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H40N4O/c1-5-30-21(3)26(20(2)27-30)19-28(13-14-31-4)17-22-9-8-12-29(18-22)25-15-23-10-6-7-11-24(23)16-25/h6-7,10-11,22,25H,5,8-9,12-19H2,1-4H3
• InChIKey: WGYHTASHUZSTRV-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-3,5-dimethyl-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-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(1-ethyl-3,5-dimethyl-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): -1.506279
• LogD (pH = 7.4): 0.8067224
• Log P: 3.62502
• 摩尔折射率: 141.5551 cm^3
• 极化性: 49.94542 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: 3.56
• LOG S: -3.72
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7