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

• ChemBase编号: 574849
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(C2CN(Cc3c(c(OC)ccc3)O)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1CC(C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)10-17-11-21-22-19(17)15-7-5-9-23(12-15)13-16-6-4-8-18(25-3)20(16)24/h4,6,8,11,14-15,24H,5,7,9-10,12-13H2,1-3H3,(H,21,22)
• InChIKey: PJDABHGCRWRRRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.443671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27187392
• LogD (pH = 7.4): 1.6603974
• Log P: 2.6053402
• 摩尔折射率: 102.1653 cm^3
• 极化性: 38.90558 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.33
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4