3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 418299
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(N1CCN(C(=O)CCN2C[C@@H](O[C@@H](C2)C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H31N3O4/c1-16-14-22(15-17(2)28-16)9-8-20(25)23-10-12-24(13-11-23)21(26)18-4-6-19(27-3)7-5-18/h4-7,16-17H,8-15H2,1-3H3/t16-,17+
• InChIKey: XZHDRLVEPLVCDZ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
• 别名: (2R*,6S*)-4-{3-[4-(4-methoxybenzoyl)-1-piperazinyl]-3-oxopropyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3052561
• LogD (pH = 7.4): 0.41534054
• Log P: 0.9307417
• 摩尔折射率: 107.7548 cm^3
• 极化性: 41.605072 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.89
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5