8-[(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)sulfonyl]quinoline

• ChemBase编号: 586251
• 分子式: C22H26N6O3S
• 平均质量: 454.54524
• 单一同位素质量: 454.17870972
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CC(Cn2nnc(C(=O)N3CCCC3)c2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1cccc2c1nccc2)N1CCCC1
• InChI: InChI=1S/C22H26N6O3S/c29-22(26-11-1-2-12-26)19-16-27(25-24-19)14-17-6-5-13-28(15-17)32(30,31)20-9-3-7-18-8-4-10-23-21(18)20/h3-4,7-10,16-17H,1-2,5-6,11-15H2
• InChIKey: YHWGYRONFVWDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)sulfonyl]quinoline
• IUPAC传统名: 8-(3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-ylsulfonyl)quinoline
• 别名: 8-[(3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)sulfonyl]quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6329437
• LogD (pH = 7.4): 1.6329477
• Log P: 1.6329478
• 摩尔折射率: 131.472 cm^3
• 极化性: 47.56824 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.88
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4