3-(1,3-benzothiazol-2-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 321761
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H20N2O3S/c19-10-11-7-8-18(9-13(11)20)16(21)6-5-15-17-12-3-1-2-4-14(12)22-15/h1-4,11,13,19-20H,5-10H2/t11-,13-/m1/s1
• InChIKey: RFCVAWPNIOIOEB-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44701865
• LogD (pH = 7.4): 0.44712088
• Log P: 0.44712222
• 摩尔折射率: 83.8833 cm^3
• 极化性: 33.922894 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.25
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4