(3R,4R)-4-(morpholin-4-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 714233
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](N2CCOCC2)CC1)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H28N4O3S/c22-16-13-19(2-1-15(16)20-3-7-23-8-4-20)12-14-11-18-17(25-14)21-5-9-24-10-6-21/h11,15-16,22H,1-10,12-13H2/t15-,16-/m1/s1
• InChIKey: HUGQXYNBTVOBLI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(morpholin-4-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(morpholin-4-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-morpholinyl)-1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223062
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4274347
• LogD (pH = 7.4): -0.37943313
• Log P: 0.39767918
• 摩尔折射率: 98.1923 cm^3
• 极化性: 37.94115 Å^3
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -0.47
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 4