[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine

• ChemBase编号: 723577
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: n1c(cc([nH]1)CC(C)C)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1n[nH]c(c1)CC(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)15-22-16-23(26-25-22)18-28(17-21-9-12-27(3)13-10-21)14-11-20-5-7-24(29-4)8-6-20/h5-8,16,19,21H,9-15,17-18H2,1-4H3,(H,25,26)
• InChIKey: AADCHQMKVYLICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• 别名: N-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.354652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9444338
• LogD (pH = 7.4): 1.2375894
• Log P: 4.09684
• 摩尔折射率: 122.6891 cm^3
• 极化性: 47.21928 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -3.59
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8