1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 757820
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-4-5-15(19-10-13)18(24)6-8-22(9-7-18)17(23)14-12-25-16(20-14)11-21(2)3/h4-5,10,12,24H,6-9,11H2,1-3H3
• InChIKey: OLGJERKYFLQRHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.080137774
• LogD (pH = 7.4): 0.94995576
• Log P: 0.9783453
• 摩尔折射率: 98.3747 cm^3
• 极化性: 37.581623 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.81
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4