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

• ChemBase编号: 648544
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(nc(sc1)C(C)C)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)C(C)C
• InChI: InChI=1S/C18H29N3O2S/c1-12(2)17-19-16(11-24-17)18(22)20-7-5-15(6-8-20)21-9-13(3)23-14(4)10-21/h11-15H,5-10H2,1-4H3/t13-,14+
• InChIKey: XVRKUICBZYBGPY-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.060011175
• LogD (pH = 7.4): 1.6923681
• Log P: 2.3239238
• 摩尔折射率: 96.7715 cm^3
• 极化性: 37.430645 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.12
• LOG S: -2.72
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3