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

• ChemBase编号: 601661
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: c1(c(nn(c1)CC)C)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1cn(nc1C)CC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H38N4O2/c1-5-28-19-23(20(2)25-28)18-27(14-15-29-3)16-21-10-12-26(13-11-21)17-22-8-6-7-9-24(22)30-4/h6-9,19,21H,5,10-18H2,1-4H3
• InChIKey: JUUJTEZYSNRWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(1-ethyl-3-methylpyrazol-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9328928
• LogD (pH = 7.4): 0.43225104
• Log P: 2.837914
• 摩尔折射率: 135.2326 cm^3
• 极化性: 47.88613 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.37
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8