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

• ChemBase编号: 565238
• 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(N2CC(O)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C19H28N4O2/c1-25-16-4-5-18-17(11-16)19(21-20-18)13-22-9-6-14(7-10-22)23-8-2-3-15(24)12-23/h4-5,11,14-15,24H,2-3,6-10,12-13H2,1H3,(H,20,21)
• InChIKey: YCOULVRHSHIHRB-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-3-ol
• IUPAC传统名: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[(5-methoxy-1H-indazol-3-yl)methyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.079853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.999183
• LogD (pH = 7.4): -1.397459
• Log P: 0.9637737
• 摩尔折射率: 99.5114 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: 1.42
• LOG S: -1.92
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 4