N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]quinoline-8-sulfonamide

• ChemBase编号: 349522
• 分子式: C22H28N4O2S2
• 平均质量: 444.61332
• 单一同位素质量: 444.16536816
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2nc(cs2)C(C)C)CCC1
• Canonical SMILES: CC(c1csc(n1)CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C22H28N4O2S2/c1-16(2)19-15-29-21(25-19)14-26-11-5-6-17(13-26)12-24-30(27,28)20-9-3-7-18-8-4-10-23-22(18)20/h3-4,7-10,15-17,24H,5-6,11-14H2,1-2H3
• InChIKey: NCWZROWUNGEFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]quinoline-8-sulfonamide
• IUPAC传统名: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• 别名: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methyl)-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.519386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0163023
• LogD (pH = 7.4): 3.2236426
• Log P: 3.3208957
• 摩尔折射率: 120.1451 cm^3
• 极化性: 48.717213 Å^3
• 极化表面积: 75.19 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: 3.85
• LOG S: -4.2
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5