N-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide

• ChemBase编号: 685089
• 分子式: C22H25N3O3S2
• 平均质量: 443.5822
• 单一同位素质量: 443.13373368
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C22H25N3O3S2/c1-16(26)20-11-18(15-29-20)14-25-10-4-5-17(13-25)12-24-30(27,28)21-8-2-6-19-7-3-9-23-22(19)21/h2-3,6-9,11,15,17,24H,4-5,10,12-14H2,1H3
• InChIKey: XRVJOLWOLZAWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• IUPAC传统名: N-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• 别名: N-({1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}methyl)-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.519271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.442715
• LogD (pH = 7.4): 2.5995533
• Log P: 2.684573
• 摩尔折射率: 119.1095 cm^3
• 极化性: 47.9031 Å^3
• 极化表面积: 79.37 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: 3.3
• LOG S: -3.6
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6