4-{1-[1-(4-phenylbenzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase编号: 427949
• 分子式: C24H27N5O4S
• 平均质量: 481.56728
• 单一同位素质量: 481.17837537
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)C(=O)N2CCOCC2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C24H27N5O4S/c30-24(27-14-16-33-17-15-27)23-18-29(26-25-23)21-10-12-28(13-11-21)34(31,32)22-8-6-20(7-9-22)19-4-2-1-3-5-19/h1-9,18,21H,10-17H2
• InChIKey: KOTDMEZXBXNTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-phenylbenzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-phenylbenzenesulfonyl)piperidin-4-yl]-1,2,3-triazole-4-carbonyl}morpholine
• 别名: 4-({1-[1-(4-biphenylylsulfonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.996063
• LogD (pH = 7.4): 1.9960631
• Log P: 1.9960631
• 摩尔折射率: 139.5012 cm^3
• 极化性: 50.734245 Å^3
• 极化表面积: 97.63 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: 3.31
• LOG S: -3.78
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 4