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

• ChemBase编号: 587480
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)c1[nH]ncc1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H27N3O2/c1-31-24-8-4-7-22(26(24)30)17-29-13-11-19(12-14-29)25-23(16-27-28-25)21-10-9-18-5-2-3-6-20(18)15-21/h2-10,15-16,19,30H,11-14,17H2,1H3,(H,27,28)
• InChIKey: CLMAUKSQLVCFBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.429216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2093432
• LogD (pH = 7.4): 2.6536832
• Log P: 3.5848384
• 摩尔折射率: 125.0587 cm^3
• 极化性: 50.17969 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: 4.34
• LOG S: -5.64
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4