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

• ChemBase编号: 508998
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: c1(nc(sc1)C(C)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)C)C
• InChI: InChI=1S/C17H28N2O2S/c1-11(2)8-13-9-19(7-6-17(13,5)21)16(20)14-10-22-15(18-14)12(3)4/h10-13,21H,6-9H2,1-5H3/t13-,17+/m0/s1
• InChIKey: GZEGEMFFBLNTNG-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.9365826
• LogD (pH = 7.4): 2.9365845
• Log P: 2.9365845
• 摩尔折射率: 89.9378 cm^3
• 极化性: 34.71514 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.707139
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.19
• LOG S: -3.44
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3