4-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 474884
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2cc(c(cc2)O)OC)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H38N4O2/c1-21-25(20-31(3)29-21)19-30(2)26(16-22-8-6-5-7-9-22)24-12-14-32(15-13-24)18-23-10-11-27(33)28(17-23)34-4/h5-11,17,20,24,26,33H,12-16,18-19H2,1-4H3
• InChIKey: MLWKCRHCQKJXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 4-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]methyl}-2-methoxyphenol
• 别名: 4-[(4-{1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.143118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9963189
• LogD (pH = 7.4): 0.90618294
• Log P: 3.7819717
• 摩尔折射率: 150.4592 cm^3
• 极化性: 53.645004 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.68
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8