2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 362486
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C2CCN(CC(=O)N(CC=C)CC=C)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C=CCN(C(=O)CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)CC=C
• InChI: InChI=1S/C19H33N3O2/c1-5-9-21(10-6-2)19(23)15-20-11-7-18(8-12-20)22-13-16(3)24-17(4)14-22/h5-6,16-18H,1-2,7-15H2,3-4H3/t16-,17+
• InChIKey: IPBMWUUVVPXMIL-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-{4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2373056
• LogD (pH = 7.4): 0.0013837222
• Log P: 1.4125177
• 摩尔折射率: 99.3769 cm^3
• 极化性: 38.739605 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.51
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7