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

• ChemBase编号: 323214
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(C2CN(Cc3c(O)cccc3OC)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C)O
• InChI: InChI=1S/C23H27N3O2/c1-16-6-3-7-17(12-16)19-13-24-25-23(19)18-8-5-11-26(14-18)15-20-21(27)9-4-10-22(20)28-2/h3-4,6-7,9-10,12-13,18,27H,5,8,11,14-15H2,1-2H3,(H,24,25)
• InChIKey: WCEOZVIWMDBXSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9650702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7976564
• LogD (pH = 7.4): 2.2129905
• Log P: 2.81991
• 摩尔折射率: 113.5509 cm^3
• 极化性: 44.365566 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: -4.99
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4