3-(azocan-1-yl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]propanamide

• ChemBase编号: 440815
• 分子式: C17H33N3O2
• 平均质量: 311.46282
• 单一同位素质量: 311.25727731
• SMILES: N1(CCC(CC1)O)CCNC(=O)CCN1CCCCCCC1
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C17H33N3O2/c21-16-6-12-20(13-7-16)15-9-18-17(22)8-14-19-10-4-2-1-3-5-11-19/h16,21H,1-15H2,(H,18,22)
• InChIKey: BFAWTEIRPVRSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]propanamide
• 别名: 3-azocan-1-yl-N-[2-(4-hydroxypiperidin-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.136704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.412843
• LogD (pH = 7.4): -2.8523953
• Log P: 0.39810655
• 摩尔折射率: 90.5784 cm^3
• 极化性: 35.46285 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.71
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6