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

• ChemBase编号: 561812
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: c1(c(nn(c1)CC)C)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1cn(nc1C)CC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H38N4O/c1-4-29-19-24(20(2)26-29)18-27(12-13-30-3)16-21-8-7-11-28(17-21)25-14-22-9-5-6-10-23(22)15-25/h5-6,9-10,19,21,25H,4,7-8,11-18H2,1-3H3
• InChIKey: BWGASRSRGOFNDJ-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-methyl-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-methylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(1-ethyl-3-methyl-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): -1.612372
• LogD (pH = 7.4): 0.65070504
• Log P: 3.4254587
• 摩尔折射率: 136.4054 cm^3
• 极化性: 48.18104 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: 3.34
• LOG S: -3.28
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7