2-{3-[4-(1H-indazol-6-yl)-3-oxopiperazine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 519041
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: N1(C(=O)CN(C(=O)C2CN(CC(=O)N)CCC2)CC1)c1cc2[nH]ncc2cc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(C(=O)C1)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C19H24N6O3/c20-17(26)11-23-5-1-2-14(10-23)19(28)24-6-7-25(18(27)12-24)15-4-3-13-9-21-22-16(13)8-15/h3-4,8-9,14H,1-2,5-7,10-12H2,(H2,20,26)(H,21,22)
• InChIKey: CIQMQQNGGUBTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(1H-indazol-6-yl)-3-oxopiperazine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(1H-indazol-6-yl)-3-oxopiperazine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(1H-indazol-6-yl)-3-oxo-1-piperazinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.856293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.377754
• LogD (pH = 7.4): -1.7222433
• Log P: -1.341474
• 摩尔折射率: 103.2623 cm^3
• 极化性: 40.435337 Å^3
• 极化表面积: 115.63 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: -0.44
• LOG S: -2.94
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 4