(2R,6S)-2,6-dimethyl-4-{1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 614260
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C20H26N4O2S/c1-14-11-24(12-15(2)26-14)17-5-8-23(9-6-17)20(25)18-13-27-19(22-18)16-4-3-7-21-10-16/h3-4,7,10,13-15,17H,5-6,8-9,11-12H2,1-2H3/t14-,15+
• InChIKey: UQSFSPWZJQLGPC-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-(1-{[2-(3-pyridinyl)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6266838
• LogD (pH = 7.4): 1.1364821
• Log P: 1.7644349
• 摩尔折射率: 116.0741 cm^3
• 极化性: 41.35982 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.14
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3