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

• ChemBase编号: 381322
• 分子式: C20H21ClN4O2S
• 平均质量: 416.92434
• 单一同位素质量: 416.10737461
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C20H21ClN4O2S/c1-24-13-22-23-20(24)28-18-9-8-17(27-18)12-25-10-2-3-15(11-25)19(26)14-4-6-16(21)7-5-14/h4-9,13,15H,2-3,10-12H2,1H3
• InChIKey: CUIJSXBZGWYIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• 别名: (4-chlorophenyl)[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: 16.450495
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9047675
• LogD (pH = 7.4): 3.4306207
• Log P: 3.669236
• 摩尔折射率: 113.3198 cm^3
• 极化性: 42.78063 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.75
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6