3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide

• ChemBase编号: 335642
• 分子式: C17H33N3O2
• 平均质量: 311.46282
• 单一同位素质量: 311.25727731
• SMILES: N1(CCC(=O)NCCC2CN(CCC2)C)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CCN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H33N3O2/c1-14-11-20(12-15(2)22-14)10-7-17(21)18-8-6-16-5-4-9-19(3)13-16/h14-16H,4-13H2,1-3H3,(H,18,21)/t14-,15+,16?
• InChIKey: TTXOQKFUZLLLBO-XYPWUTKMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
• 别名: 3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.215183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8169055
• LogD (pH = 7.4): -1.7178301
• Log P: 0.8685241
• 摩尔折射率: 90.2732 cm^3
• 极化性: 35.535538 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 0.93
• LOG S: -2.27
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6