N-{1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 686174
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CCn2c(=O)cccc2C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C15H23N3O4S/c1-12-4-3-5-15(20)18(12)11-8-14(19)17-9-6-13(7-10-17)16-23(2,21)22/h3-5,13,16H,6-11H2,1-2H3
• InChIKey: IREVZOSEZSMHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.676921
• LogD (pH = 7.4): -1.6769495
• Log P: -1.6769205
• 摩尔折射率: 89.5873 cm^3
• 极化性: 34.221794 Å^3
• 极化表面积: 86.79 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: -0.46
• LOG S: -2.61
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4