N-(1-methanesulfonylpiperidin-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 549533
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2CN(C(=O)C2)Cc2ccncc2)CC1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N4O4S/c1-26(24,25)21-8-4-15(5-9-21)19-17(23)14-10-16(22)20(12-14)11-13-2-6-18-7-3-13/h2-3,6-7,14-15H,4-5,8-12H2,1H3,(H,19,23)
• InChIKey: DJJHLWIRJBDXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[1-(methylsulfonyl)-4-piperidinyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.971716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4146118
• LogD (pH = 7.4): -2.3066275
• Log P: -2.305008
• 摩尔折射率: 95.7384 cm^3
• 极化性: 37.885708 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: -1.52
• LOG S: -0.69
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4