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

• ChemBase编号: 352506
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: c1(nc(sc1)CCC)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H22N2O2S2/c1-3-4-15-18-13(10-23-15)17(21)19-7-5-12(14(20)9-19)16-11(2)6-8-22-16/h6,8,10,12,14,20H,3-5,7,9H2,1-2H3/t12-,14-/m1/s1
• InChIKey: YAEAVWULJFPDER-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2845905
• LogD (pH = 7.4): 3.2845926
• Log P: 3.2845926
• 摩尔折射率: 93.4912 cm^3
• 极化性: 35.54561 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.04
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4