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

• ChemBase编号: 381331
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C23H28N4O3S/c1-15-10-18(11-16(2)22(15)29-4)21(28)17-6-5-9-27(12-17)13-19-7-8-20(30-19)31-23-25-24-14-26(23)3/h7-8,10-11,14,17H,5-6,9,12-13H2,1-4H3
• InChIKey: XQHHOEOXGBZFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl)[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: 16.730766
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0977836
• LogD (pH = 7.4): 3.662581
• Log P: 3.9343626
• 摩尔折射率: 125.0606 cm^3
• 极化性: 46.94384 Å^3
• 极化表面积: 73.39 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: 7
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.98
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6