2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 508542
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1[nH]c2c(c1=O)cccc2)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21(16-26-22(28)19-10-4-5-11-20(19)24-26)23-12-14-25-13-6-9-18(15-25)17-7-2-1-3-8-17/h1-5,7-8,10-11,18,24H,6,9,12-16H2,(H,23,27)
• InChIKey: FRLBDCHVRYHHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1H-indazol-2-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• 别名: 2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.059666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26868325
• LogD (pH = 7.4): 2.0290327
• Log P: 2.951093
• 摩尔折射率: 111.1869 cm^3
• 极化性: 41.66213 Å^3

Provided by Chembridge

• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.0