(2R,6S)-4-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 402323
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(C(=O)N2CCC(N3C[C@@H](O[C@@H](C3)C)C)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C18H29N3O2S/c1-5-16-17(24-14(4)19-16)18(22)20-8-6-15(7-9-20)21-10-12(2)23-13(3)11-21/h12-13,15H,5-11H2,1-4H3/t12-,13+
• InChIKey: INROOQZLOXFQHG-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-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): -0.74277776
• LogD (pH = 7.4): 1.0125369
• Log P: 1.6588969
• 摩尔折射率: 96.9446 cm^3
• 极化性: 37.3528 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: 1.24
• LOG S: -2.82
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3