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

• ChemBase编号: 768144
• 分子式: C22H31N5O4S
• 平均质量: 461.57764
• 单一同位素质量: 461.2096755
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)C(=O)N2CCOCC2)CC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C22H31N5O4S/c1-22(2,3)17-4-6-19(7-5-17)32(29,30)26-10-8-18(9-11-26)27-16-20(23-24-27)21(28)25-12-14-31-15-13-25/h4-7,16,18H,8-15H2,1-3H3
• InChIKey: GEWXPIOITWKXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-tert-butylbenzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-tert-butylbenzenesulfonyl)piperidin-4-yl]-1,2,3-triazole-4-carbonyl}morpholine
• 别名: 4-[(1-{1-[(4-tert-butylphenyl)sulfonyl]-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): 1.8938938
• LogD (pH = 7.4): 1.893894
• Log P: 1.893894
• 摩尔折射率: 133.0309 cm^3
• 极化性: 47.132458 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: 1.58
• LOG S: -3.3
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 4