2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-N-(5-methylpyridin-2-yl)acetamide

• ChemBase编号: 836645
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(C(CN(CC(=O)Nc2ncc(cc2)C)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)CC(=O)Nc1ccc(cn1)C
• InChI: InChI=1S/C19H26N4O2S/c1-15-2-3-18(20-10-15)21-19(25)13-22-6-7-23(17(12-22)4-8-24)11-16-5-9-26-14-16/h2-3,5,9-10,14,17,24H,4,6-8,11-13H2,1H3,(H,20,21,25)
• InChIKey: JLQFVMCHPRVXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-N-(5-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-N-(5-methylpyridin-2-yl)acetamide
• 别名: 2-[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]-N-(5-methyl-2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.948138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20305336
• LogD (pH = 7.4): 1.4319696
• Log P: 1.7743206
• 摩尔折射率: 106.1442 cm^3
• 极化性: 40.160446 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.21
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7