N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)benzenesulfonamide

• ChemBase编号: 527624
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCC3OCCC3)CC2)cc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ccc(cc1)N1CCC(CC1)NCC1CCCO1
• InChI: InChI=1S/C22H29N3O3S/c26-29(27,22-6-2-1-3-7-22)24-19-8-10-20(11-9-19)25-14-12-18(13-15-25)23-17-21-5-4-16-28-21/h1-3,6-11,18,21,23-24H,4-5,12-17H2
• InChIKey: RRMDNGMUXKMGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)benzenesulfonamide
• IUPAC传统名: N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)benzenesulfonamide
• 别名: N-(4-{4-[(tetrahydro-2-furanylmethyl)amino]-1-piperidinyl}phenyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.347114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5446294
• LogD (pH = 7.4): 0.68754286
• Log P: 1.584942
• 摩尔折射率: 115.7299 cm^3
• 极化性: 45.501717 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6