[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine

• ChemBase编号: 343068
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: c1(c(n(nc1)C)C)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(Cc1cnn(c1C)C)CC(C)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)15-28(18-23-14-25-26(4)20(23)3)16-21-10-12-27(13-11-21)17-22-8-6-7-9-24(22)29-5/h6-9,14,19,21H,10-13,15-18H2,1-5H3
• InChIKey: YBPOWDZPWDNUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl]({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-methyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.597974
• LogD (pH = 7.4): 0.06969573
• Log P: 3.840576
• 摩尔折射率: 133.7429 cm^3
• 极化性: 47.213245 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: 4.15
• LOG S: -3.07
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7