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

• ChemBase编号: 314556
• 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(Cc2c(O)cccc2OC)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1)O
• InChI: InChI=1S/C28H38N4O2/c1-21-24(19-31(3)29-21)18-30(2)26(17-22-9-6-5-7-10-22)23-13-15-32(16-14-23)20-25-27(33)11-8-12-28(25)34-4/h5-12,19,23,26,33H,13-18,20H2,1-4H3
• InChIKey: IYPBWBKWPJGOEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.230303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3260179
• LogD (pH = 7.4): 0.45641017
• Log P: 2.930165
• 摩尔折射率: 150.4592 cm^3
• 极化性: 53.643955 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: 4.03
• LOG S: -3.56
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8