(3R,4R)-4-ethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidine-3,4-diol

• ChemBase编号: 843137
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C16H20N2O3S/c1-3-16(21)6-7-18(9-14(16)19)15(20)11-4-5-13-12(8-11)17-10(2)22-13/h4-5,8,14,19,21H,3,6-7,9H2,1-2H3/t14-,16-/m1/s1
• InChIKey: XJINLDRSHDQARV-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96522087
• LogD (pH = 7.4): 0.96539026
• Log P: 0.9653929
• 摩尔折射率: 84.4248 cm^3
• 极化性: 33.629375 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.0
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2