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

• ChemBase编号: 850920
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2cn(nc2)C(C)C)CCC1
• Canonical SMILES: CC(n1ncc(c1)CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C22H29N5O2S/c1-17(2)27-16-19(12-24-27)15-26-11-5-6-18(14-26)13-25-30(28,29)21-9-3-7-20-8-4-10-23-22(20)21/h3-4,7-10,12,16-18,25H,5-6,11,13-15H2,1-2H3
• InChIKey: QNAGCQAWNWMBDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.529764
• LogD (pH = 7.4): 2.1163073
• Log P: 2.415287
• 摩尔折射率: 129.8876 cm^3
• 极化性: 47.75406 Å^3
• 极化表面积: 80.12 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: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.91
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5