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

• ChemBase编号: 471338
• 分子式: C21H22N4O4S
• 平均质量: 426.48878
• 单一同位素质量: 426.1361762
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H22N4O4S/c1-24-12-22-23-21(24)30-19-7-5-16(29-19)11-25-8-2-3-15(10-25)20(26)14-4-6-17-18(9-14)28-13-27-17/h4-7,9,12,15H,2-3,8,10-11,13H2,1H3
• InChIKey: ORONMJNMAGDYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• 别名: 1,3-benzodioxol-5-yl[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: 16.496157
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9974053
• LogD (pH = 7.4): 2.4803662
• Log P: 2.6884248
• 摩尔折射率: 114.2819 cm^3
• 极化性: 43.395237 Å^3
• 极化表面积: 82.62 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: 8
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.25
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6