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

• ChemBase编号: 579368
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(nc(sc1)CCC)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1csc(n1)CCC
• InChI: InChI=1S/C19H31N3O3S/c1-2-4-18-20-16(14-26-18)19(24)22-7-6-17(15(13-22)5-3-10-23)21-8-11-25-12-9-21/h14-15,17,23H,2-13H2,1H3/t15-,17+/m1/s1
• InChIKey: CRYJGMCJNJRQAB-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-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): -0.7453772
• LogD (pH = 7.4): 0.9227503
• Log P: 1.3241385
• 摩尔折射率: 103.5075 cm^3
• 极化性: 39.91287 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.18
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7