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

• ChemBase编号: 704133
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C17H22N2O2S2/c1-10(2)13-9-23-16(18-13)17(21)19-6-4-12(14(20)8-19)15-11(3)5-7-22-15/h5,7,9-10,12,14,20H,4,6,8H2,1-3H3/t12-,14-/m1/s1
• InChIKey: MXYXKEWDLGOJOK-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.38301
• LogD (pH = 7.4): 3.3830101
• Log P: 3.3830104
• 摩尔折射率: 93.4647 cm^3
• 极化性: 35.550335 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: 2.55
• LOG S: -3.93
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3