N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide

• ChemBase编号: 643634
• 分子式: C20H24N4O2S2
• 平均质量: 416.56016
• 单一同位素质量: 416.13406803
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2sc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C20H24N4O2S2/c1-15-22-12-18(27-15)14-24-10-4-5-16(13-24)11-23-28(25,26)19-8-2-6-17-7-3-9-21-20(17)19/h2-3,6-9,12,16,23H,4-5,10-11,13-14H2,1H3
• InChIKey: NWGDYNIHTHCKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• IUPAC传统名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• 别名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methyl)-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.523299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08401693
• LogD (pH = 7.4): 1.7398205
• Log P: 2.0130115
• 摩尔折射率: 111.25 cm^3
• 极化性: 45.036564 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.41
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5