2-hydroxy-S-[3-(piperazine-1-carbonyl)phenyl]-3-(pyrrolidin-1-yl)propane-1-sulfonamido

• ChemBase编号: 365250
• 分子式: C18H28N4O4S
• 平均质量: 396.50432
• 单一同位素质量: 396.1831264
• SMILES: S(=O)(=O)(NCC(CN1CCCC1)O)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: OC(CN1CCCC1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C18H28N4O4S/c23-16(14-21-8-1-2-9-21)13-20-27(25,26)17-5-3-4-15(12-17)18(24)22-10-6-19-7-11-22/h3-5,12,16,19-20,23H,1-2,6-11,13-14H2
• InChIKey: NNEDAKULIAWZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-S-[3-(piperazine-1-carbonyl)phenyl]-3-(pyrrolidin-1-yl)propane-1-sulfonamido
• IUPAC传统名: 2-hydroxy-S-[3-(piperazine-1-carbonyl)phenyl]-3-(pyrrolidin-1-yl)propane-1-sulfonamido
• 别名: N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-3-(piperazin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.883108
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.396103
• LogD (pH = 7.4): -1.9176502
• Log P: -0.75974804
• 摩尔折射率: 104.2624 cm^3
• 极化性: 40.949436 Å^3
• 极化表面积: 101.98 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: 3
• Log P: -0.06
• LOG S: -3.35
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 6