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

• ChemBase编号: 564213
• 分子式: C18H28ClN3O4
• 平均质量: 385.88562
• 单一同位素质量: 385.17683407
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H28ClN3O4/c19-17-12-15(26-20-17)3-4-18(24)22-6-5-16(14(13-22)2-1-9-23)21-7-10-25-11-8-21/h12,14,16,23H,1-11,13H2/t14-,16+/m1/s1
• InChIKey: JHKZMRCNLZSOKJ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 3-{(3R*,4S*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-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): -1.7775902
• LogD (pH = 7.4): -0.07672833
• Log P: 0.38892114
• 摩尔折射率: 100.9945 cm^3
• 极化性: 38.57354 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.24
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7