(3S,4R)-4-methyl-1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 635320
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(nc(sc1)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C15H24N2O2S/c1-10(2)7-12-8-17(6-5-15(12,4)19)14(18)13-9-20-11(3)16-13/h9-10,12,19H,5-8H2,1-4H3/t12-,15+/m0/s1
• InChIKey: NWTSGSUDWGDWSM-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.707139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6930593
• LogD (pH = 7.4): 1.6930623
• Log P: 1.6930623
• 摩尔折射率: 80.7364 cm^3
• 极化性: 31.044107 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.49
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3