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

• ChemBase编号: 388383
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)OC)O)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C)O
• InChI: InChI=1S/C23H27N3O2/c1-16-5-3-6-17(11-16)21-13-24-25-23(21)18-7-4-10-26(14-18)15-19-12-20(28-2)8-9-22(19)27/h3,5-6,8-9,11-13,18,27H,4,7,10,14-15H2,1-2H3,(H,24,25)
• InChIKey: YDHZMCLGIIYZFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.694616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6727901
• LogD (pH = 7.4): 1.8908955
• Log P: 2.9937577
• 摩尔折射率: 113.5509 cm^3
• 极化性: 44.36437 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: 4.06
• LOG S: -4.93
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4