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

• ChemBase编号: 843726
• 分子式: C19H22N4O2S2
• 平均质量: 402.53358
• 单一同位素质量: 402.11841796
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H22N4O2S2/c1-13-7-9-26-18(13)17(24)14-4-3-8-23(10-14)11-15-5-6-16(25-15)27-19-21-20-12-22(19)2/h5-7,9,12,14H,3-4,8,10-11H2,1-2H3
• InChIKey: FUQQCZSMCJEICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: (3-methyl-2-thienyl)[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: 15.577434
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9299321
• LogD (pH = 7.4): 3.329808
• Log P: 3.491494
• 摩尔折射率: 110.4461 cm^3
• 极化性: 41.345448 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: 2.82
• LOG S: -4.3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6