1-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 411819
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCC(CC1)N1CCCC(C1)O)c1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-33-26-11-5-7-21(17-26)27-22(19-31(28-27)24-8-3-2-4-9-24)18-29-15-12-23(13-16-29)30-14-6-10-25(32)20-30/h2-5,7-9,11,17,19,23,25,32H,6,10,12-16,18,20H2,1H3
• InChIKey: MLDKYYQTOXJGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.233474
• LogD (pH = 7.4): 1.1376469
• Log P: 3.6781342
• 摩尔折射率: 133.1444 cm^3
• 极化性: 53.408993 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.34
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5