1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 659670
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H29N3O4/c1-14-11-16(25-19-14)12-18(23)21-5-4-17(15(13-21)3-2-8-22)20-6-9-24-10-7-20/h11,15,17,22H,2-10,12-13H2,1H3/t15-,17+/m1/s1
• InChIKey: HDKKZVMOLRYTJF-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 3-{(3R*,4S*)-1-[(3-methylisoxazol-5-yl)acetyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7591076
• LogD (pH = 7.4): -1.0582412
• Log P: -0.59259176
• 摩尔折射率: 94.9649 cm^3
• 极化性: 36.490646 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.43
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6