N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide

• ChemBase编号: 615993
• 分子式: C25H36N4O3S
• 平均质量: 472.64334
• 单一同位素质量: 472.25081203
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCC(N3CCOCC3)(C)C)CC2)cc1)c1ccccc1
• Canonical SMILES: CC(N1CCOCC1)(CNC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C25H36N4O3S/c1-25(2,29-16-18-32-19-17-29)20-26-21-12-14-28(15-13-21)23-10-8-22(9-11-23)27-33(30,31)24-6-4-3-5-7-24/h3-11,21,26-27H,12-20H2,1-2H3
• InChIKey: QWXWEMYQPTVUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• IUPAC传统名: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• 别名: N-[4-(4-{[2-methyl-2-(4-morpholinyl)propyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.28
• LOG S: -2.9

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.354371
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59991884
• LogD (pH = 7.4): 0.6970409
• Log P: 1.5953393
• 摩尔折射率: 133.6258 cm^3
• 极化性: 52.553074 Å^3
• 极化表面积: 73.91 Å^2