4-{2-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]ethyl}benzene-1-sulfonamide

• ChemBase编号: 492012
• 分子式: C25H34N4O3S
• 平均质量: 470.62746
• 单一同位素质量: 470.23516197
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC1CCN(c2ccc(CC(=O)N3CCCC3)cc2)CC1)N
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)N1CCC(CC1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C25H34N4O3S/c26-33(31,32)24-9-5-20(6-10-24)11-14-27-22-12-17-28(18-13-22)23-7-3-21(4-8-23)19-25(30)29-15-1-2-16-29/h3-10,22,27H,1-2,11-19H2,(H2,26,31,32)
• InChIKey: GNNJHKJMFGXMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{2-[(1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}piperidin-4-yl)amino]ethyl}benzenesulfonamide
• 别名: 4-{2-[(1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-4-piperidinyl)amino]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.576376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.201639
• LogD (pH = 7.4): -0.5002234
• Log P: 1.5908514
• 摩尔折射率: 132.6327 cm^3
• 极化性: 51.471355 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.44
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 8