methyl (2R,4S)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxylate

• ChemBase编号: 831214
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: n1c(sc2c1CCCC2)CN1[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H22N2O3S/c1-20-15(19)12-8-10(18)6-7-17(12)9-14-16-11-4-2-3-5-13(11)21-14/h10,12,18H,2-9H2,1H3/t10-,12+/m0/s1
• InChIKey: CCULOHPANBGKPO-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1192098
• LogD (pH = 7.4): 1.2570314
• Log P: 1.2591046
• 摩尔折射率: 80.4559 cm^3
• 极化性: 31.545315 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.27
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4