[1-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-yl]methanol

• ChemBase编号: 757931
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C26H34N4O2/c1-32-25-7-6-20-13-22(5-4-21(20)14-25)26-23(15-27-28-26)17-29-11-8-24(9-12-29)30-10-2-3-19(16-30)18-31/h4-7,13-15,19,24,31H,2-3,8-12,16-18H2,1H3,(H,27,28)
• InChIKey: OVPWWGRRATUIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-yl]methanol
• 别名: (1'-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.416008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1002455
• LogD (pH = 7.4): 0.12234418
• Log P: 2.930731
• 摩尔折射率: 129.8603 cm^3
• 极化性: 52.49518 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.2
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 5