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

• ChemBase编号: 689944
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c1(c(C2CN(Cc3c(O)cccc3OC)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2)O
• InChI: InChI=1S/C26H27N3O2/c1-31-25-13-5-12-24(30)23(25)17-29-14-6-9-19(16-29)26-22(15-27-28-26)21-11-4-8-18-7-2-3-10-20(18)21/h2-5,7-8,10-13,15,19,30H,6,9,14,16-17H2,1H3,(H,27,28)
• InChIKey: FLSFNOGHRZSFOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.963969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2637589
• LogD (pH = 7.4): 2.664468
• Log P: 3.2728693
• 摩尔折射率: 124.9599 cm^3
• 极化性: 50.180634 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: 4.74
• LOG S: -5.0
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4