2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 636235
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: n1c(scc1C(=O)N)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H24N4O2S/c1-10-7-19(8-11(2)21-10)12-3-5-18(6-4-12)15-17-13(9-22-15)14(16)20/h9-12H,3-8H2,1-2H3,(H2,16,20)/t10-,11+
• InChIKey: AYCVCZOGUUTQSZ-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73637146
• LogD (pH = 7.4): 0.9200648
• Log P: 1.3022788
• 摩尔折射率: 87.2379 cm^3
• 极化性: 33.15421 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.66
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3