N-[7-oxo-5-(3-phenylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-3-carboxamide

• ChemBase编号: 626268
• 分子式: C24H23N3O3S2
• 平均质量: 465.58772
• 单一同位素质量: 465.11808361
• SMILES: c12c(nc(s1)NC(=O)c1cscc1)CC(C(=O)N1CC(c3ccccc3)CCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cscc1)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H23N3O3S2/c28-20-12-18(23(30)27-9-4-7-16(13-27)15-5-2-1-3-6-15)11-19-21(20)32-24(25-19)26-22(29)17-8-10-31-14-17/h1-3,5-6,8,10,14,16,18H,4,7,9,11-13H2,(H,25,26,29)
• InChIKey: DPYJXLXBSAJGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-oxo-5-(3-phenylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[7-oxo-5-(3-phenylpiperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
• 别名: N-{7-oxo-5-[(3-phenyl-1-piperidinyl)carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.801686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7151442
• LogD (pH = 7.4): 3.7149827
• Log P: 3.7151465
• 摩尔折射率: 125.5721 cm^3
• 极化性: 47.267868 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 3.4
• LOG S: -5.9
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4