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

• ChemBase编号: 511549
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(cn(nc1)C)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N4O/c1-25-15-20(14-24-25)17-26(10-11-28-2)16-19-6-5-9-27(18-19)23-12-21-7-3-4-8-22(21)13-23/h3-4,7-8,14-15,19,23H,5-6,9-13,16-18H2,1-2H3
• InChIKey: GYCIGSGNSFXLDD-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}(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0492005
• LogD (pH = 7.4): 0.17807272
• Log P: 2.9372807
• 摩尔折射率: 127.0653 cm^3
• 极化性: 44.573692 Å^3
• 极化表面积: 33.53 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: 2.6
• LOG S: -2.51
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7