N-(2-methoxyethyl)-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 317318
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(CC(=O)N(CC#Cc2ccccc2)CCOC)N(C(C)C)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1C(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-17(2)24-13-11-22-21(26)19(24)16-20(25)23(14-15-27-3)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,17,19H,11-16H2,1-3H3,(H,22,26)
• InChIKey: PSCIHHICANZVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(2-methoxyethyl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(2-methoxyethyl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.979889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.048437953
• LogD (pH = 7.4): 1.2756062
• Log P: 1.4054477
• 摩尔折射率: 103.4229 cm^3
• 极化性: 40.753387 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9