4-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 485053
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN(C(=O)CCN2C[C@@H](O[C@@H](C2)C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: C[C@@H]1CN(CCC(=O)N2CCN(C(=O)C2)c2ccc(cc2)C)C[C@@H](O1)C
• InChI: InChI=1S/C20H29N3O3/c1-15-4-6-18(7-5-15)23-11-10-22(14-20(23)25)19(24)8-9-21-12-16(2)26-17(3)13-21/h4-7,16-17H,8-14H2,1-3H3/t16-,17+
• InChIKey: VQTYDUIYCKQHFN-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{3-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]propanoyl}-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305998
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98699707
• LogD (pH = 7.4): 0.7410388
• Log P: 1.2784723
• 摩尔折射率: 100.8498 cm^3
• 极化性: 39.202435 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.24
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4