3-[(3R,4S)-4-(morpholin-4-yl)-1-(1,3-thiazol-2-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 532840
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)nccs1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nccs1
• InChI: InChI=1S/C15H25N3O2S/c19-8-1-2-13-12-18(15-16-4-11-21-15)5-3-14(13)17-6-9-20-10-7-17/h4,11,13-14,19H,1-3,5-10,12H2/t13-,14+/m1/s1
• InChIKey: SXHGETVHJKTBMA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1,3-thiazol-2-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1,3-thiazol-2-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(1,3-thiazol-2-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Log P: 1.1644204
• 摩尔折射率: 85.241 cm^3
• 极化性: 32.740055 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7077992
• LogD (pH = 7.4): 0.87533

Provided by Chembridge

• Log P: -0.2
• LOG S: -0.29
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1