1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 853734
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C2CCN(C(=O)CCc3c(ncs3)C)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H29N3O2S/c1-13-10-21(11-14(2)23-13)16-6-8-20(9-7-16)18(22)5-4-17-15(3)19-12-24-17/h12-14,16H,4-11H2,1-3H3/t13-,14+
• InChIKey: BRQUEBOBOQLJDF-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (2R*,6S*)-2,6-dimethyl-4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2256455
• LogD (pH = 7.4): 0.5408193
• Log P: 1.2600304
• 摩尔折射率: 96.6834 cm^3
• 极化性: 37.62627 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4