4-methoxy-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 720081
• 分子式: C19H27N3O5S
• 平均质量: 409.49978
• 单一同位素质量: 409.16714198
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CN2C(=O)CCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H27N3O5S/c1-27-16-6-8-17(9-7-16)28(25,26)20-12-15-4-2-10-21(13-15)19(24)14-22-11-3-5-18(22)23/h6-9,15,20H,2-5,10-14H2,1H3
• InChIKey: QSHICWICYRKTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2534692
• LogD (pH = 7.4): -0.25380558
• Log P: -0.25346488
• 摩尔折射率: 104.6128 cm^3
• 极化性: 41.2569 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.71
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5