5-methoxy-3-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 410338
• 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)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c1-24-16-5-6-18-17(12-16)19(21-20-18)14-23-7-3-2-4-15(23)13-22-8-10-25-11-9-22/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,20,21)
• InChIKey: WZEGPTOSZTUBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 5-methoxy-3-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1H-indazole
• 别名: 5-methoxy-3-{[2-(4-morpholinylmethyl)-1-piperidinyl]methyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.078287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7807309
• LogD (pH = 7.4): 1.0167321
• Log P: 1.8717823
• 摩尔折射率: 99.4626 cm^3
• 极化性: 39.706474 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.13
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 5