N-{1-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 782988
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CCC(NS(=O)(=O)C)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-3-16(21-12-13-6-4-5-7-15(13)17(21)22)18(23)20-10-8-14(9-11-20)19-26(2,24)25/h4-7,14,16,19H,3,8-12H2,1-2H3
• InChIKey: KFCVRKLEPOARMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(1-oxo-3H-isoindol-2-yl)butanoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24279217
• LogD (pH = 7.4): -0.2428207
• Log P: -0.24279179
• 摩尔折射率: 98.6291 cm^3
• 极化性: 38.535465 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: 0.13
• LOG S: -3.39
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4