3-[(3R,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 341552
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C20H27N3O3S/c24-9-1-2-16-13-23(6-5-18(16)22-7-10-26-11-8-22)20(25)15-3-4-17-19(12-15)27-14-21-17/h3-4,12,14,16,18,24H,1-2,5-11,13H2/t16-,18+/m1/s1
• InChIKey: NDMKSOYPOKDAQJ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1,3-benzothiazol-6-ylcarbonyl)-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): -0.98388535
• LogD (pH = 7.4): 0.70719665
• Log P: 1.1515521
• 摩尔折射率: 106.0732 cm^3
• 极化性: 41.943523 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.11
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5