1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 491149
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: COc1ccc2c(c1)c(CN1CCC(CC1)N1CCC(CC1)O)n[nH]2
• InChI: InChI=1S/C19H28N4O2/c1-25-16-2-3-18-17(12-16)19(21-20-18)13-22-8-4-14(5-9-22)23-10-6-15(24)7-11-23/h2-3,12,14-15,24H,4-11,13H2,1H3,(H,20,21)
• InChIKey: CWEGXINOVZSITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[(5-methoxy-1H-indazol-3-yl)methyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.07969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.442401
• LogD (pH = 7.4): -1.7498765
• Log P: 0.5063708
• 摩尔折射率: 99.7322 cm^3
• 极化性: 39.632584 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.57
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 4