N-cyclopentyl-4-(4-methanesulfonamidopiperidin-1-yl)-4-oxobutanamide

• ChemBase编号: 436433
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CCC(=O)NC2CCCC2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C15H27N3O4S/c1-23(21,22)17-13-8-10-18(11-9-13)15(20)7-6-14(19)16-12-4-2-3-5-12/h12-13,17H,2-11H2,1H3,(H,16,19)
• InChIKey: WJSGUCMMTOPZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-methanesulfonamidopiperidin-1-yl)-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-(4-methanesulfonamidopiperidin-1-yl)-4-oxobutanamide
• 别名: N-cyclopentyl-4-{4-[(methylsulfonyl)amino]piperidin-1-yl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 11.524247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4615754
• LogD (pH = 7.4): -1.4616039
• Log P: -1.4615749
• 摩尔折射率: 86.7113 cm^3
• 极化性: 34.718975 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.29
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5