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

• ChemBase编号: 530072
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)O)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C23H27N3O2/c1-16-5-3-6-18(11-16)20-13-24-25-23(20)19-7-4-10-26(15-19)14-17-8-9-22(28-2)21(27)12-17/h3,5-6,8-9,11-13,19,27H,4,7,10,14-15H2,1-2H3,(H,24,25)
• InChIKey: SBIGRIFBUPGTAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.939591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0577962
• LogD (pH = 7.4): 2.7629294
• Log P: 3.809214
• 摩尔折射率: 113.5509 cm^3
• 极化性: 44.36663 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: 3.86
• LOG S: -4.95
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4