2-amino-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 488336
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(sc2c1c(cc(C(=O)NC1CCN(Cc3occc3)CC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H22N4O2S/c1-12-9-13(10-16-17(12)22-19(20)26-16)18(24)21-14-4-6-23(7-5-14)11-15-3-2-8-25-15/h2-3,8-10,14H,4-7,11H2,1H3,(H2,20,22)(H,21,24)
• InChIKey: UQPUBNONEKGXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-methyl-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-[1-(2-furylmethyl)piperidin-4-yl]-4-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.806915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.076363154
• LogD (pH = 7.4): 1.7119583
• Log P: 2.3680594
• 摩尔折射率: 102.7733 cm^3
• 极化性: 39.65238 Å^3
• 极化表面积: 84.39 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4