1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 534541
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)sc(cc1)C
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C20H31N3O2S/c1-14(2)21-19(24)16-6-10-22(11-7-16)17-8-12-23(13-9-17)20(25)18-5-4-15(3)26-18/h4-5,14,16-17H,6-13H2,1-3H3,(H,21,24)
• InChIKey: PSSKWYJTSXPVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(5-methyl-2-thienyl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1635361
• LogD (pH = 7.4): 0.3339527
• Log P: 2.1200137
• 摩尔折射率: 106.5953 cm^3
• 极化性: 40.660744 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3