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

• ChemBase编号: 688410
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H18N2O3S/c1-9-16-11-7-10(3-4-12(11)21-9)14(19)17-6-5-15(2,20)13(18)8-17/h3-4,7,13,18,20H,5-6,8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: JSXLNHYWLFMJJD-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44269848
• LogD (pH = 7.4): 0.44286796
• Log P: 0.4428705
• 摩尔折射率: 79.9008 cm^3
• 极化性: 31.793053 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.75
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1