N-{2-[1-(2-hydroxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-(thiophen-2-yl)acetamide

• ChemBase编号: 729707
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C(c1sccc1)C(=O)NCCC1=CCCN(C1)CCO
• Canonical SMILES: OCCN1CCC=C(C1)CCNC(=O)Cc1cccs1
• InChI: InChI=1S/C15H22N2O2S/c18-9-8-17-7-1-3-13(12-17)5-6-16-15(19)11-14-4-2-10-20-14/h2-4,10,18H,1,5-9,11-12H2,(H,16,19)
• InChIKey: HVUXLYDNJJOAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2-hydroxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{2-[1-(2-hydroxyethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}-2-(thiophen-2-yl)acetamide
• 别名: N-{2-[1-(2-hydroxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.357402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1426
• LogD (pH = 7.4): -0.4261752
• Log P: 0.8548567
• 摩尔折射率: 82.9098 cm^3
• 极化性: 31.625074 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.93
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7