N-{4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl}-4-(morpholin-4-yl)-4-oxobutanamide

• ChemBase编号: 6190
• 分子式: C22H30BrN3O4
• 平均质量: 480.3953
• 单一同位素质量: 479.14196846
• SMILES: O=C(N1CCOCC1)CCC(=O)Nc1ccc(Br)cc1C(=O)N1C[C@@H](C)C[C@H](C1)C
• Canonical SMILES: C[C@@H]1C[C@H](C)CN(C1)C(=O)c1cc(Br)ccc1NC(=O)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+
• InChIKey: DELARNBPJXTDBD-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl}-4-(morpholin-4-yl)-4-oxobutanamide
• IUPAC传统名: N-{4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl}-4-(morpholin-4-yl)-4-oxobutanamide
• 别名: N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide

登记号

• PubChem SID: 99445053; 160969615
• PubChem CID: 24764443

理论计算性质

JChem

• Acid pKa: 12.602639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7547832
• LogD (pH = 7.4): 2.7547822
• Log P: 2.7547848
• 摩尔折射率: 120.0842 cm^3
• 极化性: 45.278893 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.59
• LOG S: -3.65
• 溶解度: 1.08e-01 g/l

详细说明

DrugBank - DB08582

Drug information: experimental