1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 509161
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(sc2c1c(cc(C(=O)N1CCC(c3ncc(cc3)C)(CC1)O)c2)C)N
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C20H22N4O2S/c1-12-3-4-16(22-11-12)20(26)5-7-24(8-6-20)18(25)14-9-13(2)17-15(10-14)27-19(21)23-17/h3-4,9-11,26H,5-8H2,1-2H3,(H2,21,23)
• InChIKey: NNKJXSKXEVTUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2776978
• LogD (pH = 7.4): 2.4259603
• Log P: 2.4281104
• 摩尔折射率: 105.9542 cm^3
• 极化性: 40.903507 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.74
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2