3-(4-tert-butylbenzoyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine

• ChemBase编号: 603893
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C24H30N4O2S/c1-24(2,3)19-9-7-17(8-10-19)22(29)18-6-5-13-28(14-18)15-20-11-12-21(30-20)31-23-26-25-16-27(23)4/h7-12,16,18H,5-6,13-15H2,1-4H3
• InChIKey: BAPWXFZZMISZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• 别名: (4-tert-butylphenyl)[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.59803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.751181
• LogD (pH = 7.4): 4.3274646
• Log P: 4.6102476
• 摩尔折射率: 127.1809 cm^3
• 极化性: 48.172543 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.62
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7