4-methyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,3-benzothiazol-2-amine

• ChemBase编号: 689678
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: n1c(sc2c1c(cc(C(=O)N1CCC(N3CCSCC3)CC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H24N4OS2/c1-12-10-13(11-15-16(12)20-18(19)25-15)17(23)22-4-2-14(3-5-22)21-6-8-24-9-7-21/h10-11,14H,2-9H2,1H3,(H2,19,20)
• InChIKey: COAFUHZEQIOBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,3-benzothiazol-2-amine
• IUPAC传统名: 4-methyl-6-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,3-benzothiazol-2-amine
• 别名: 4-methyl-6-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.790756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79994404
• LogD (pH = 7.4): 0.96723527
• Log P: 2.1681745
• 摩尔折射率: 106.0266 cm^3
• 极化性: 41.050903 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.23
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2