2-methoxy-6-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 829813
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)c1cc(ccc1)C
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C23H27N3O2/c1-16-5-3-6-18(13-16)20-14-24-25-22(20)17-9-11-26(12-10-17)15-19-7-4-8-21(28-2)23(19)27/h3-8,13-14,17,27H,9-12,15H2,1-2H3,(H,24,25)
• InChIKey: UUQVRSSJQQTJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-methoxy-6-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.429288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73305565
• LogD (pH = 7.4): 2.1770267
• Log P: 3.1082635
• 摩尔折射率: 113.6497 cm^3
• 极化性: 44.367085 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.0
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4