6-methoxy-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 771195
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H22N4O/c1-24-14-8-9-15-17(12-14)21-22-18(15)13-23-11-5-3-7-19(23)16-6-2-4-10-20-16/h2,4,6,8-10,12,19H,3,5,7,11,13H2,1H3,(H,21,22)
• InChIKey: YOQUHLOMVAPRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 6-methoxy-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-indazole
• 别名: 6-methoxy-3-{[2-(2-pyridinyl)-1-piperidinyl]methyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.373363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5497608
• LogD (pH = 7.4): 2.7260423
• Log P: 2.8121002
• 摩尔折射率: 94.3776 cm^3
• 极化性: 37.722466 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.13
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4