3-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indazole

• ChemBase编号: 820351
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c24-19(18-16-7-2-3-8-17(16)20-21-18)23-11-6-12-25-15(14-23)13-22-9-4-1-5-10-22/h2-3,7-8,15H,1,4-6,9-14H2,(H,20,21)
• InChIKey: NYZDFBGMXLWVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indazole
• IUPAC传统名: 3-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indazole
• 别名: 3-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.203607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0886487
• LogD (pH = 7.4): 0.66877776
• Log P: 1.6176163
• 摩尔折射率: 98.3441 cm^3
• 极化性: 38.503212 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.53
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3