[(3R,5R)-1-(1,3-benzothiazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 693318
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)c2cc3ncsc3cc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C19H25N3O3S/c23-12-15-7-14(9-21-3-5-25-6-4-21)10-22(11-15)19(24)16-1-2-18-17(8-16)20-13-26-18/h1-2,8,13-15,23H,3-7,9-12H2/t14-,15-/m1/s1
• InChIKey: JUANIQIBFRKJRP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(1,3-benzothiazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(1,3-benzothiazole-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(1,3-benzothiazol-5-ylcarbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0513809
• LogD (pH = 7.4): 0.4623429
• Log P: 0.6917783
• 摩尔折射率: 101.5468 cm^3
• 极化性: 40.102665 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.33
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4