1-(1-benzofuran-5-ylmethyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 367851
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2cc3c(occ3)cc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H24N4OS/c1-22-18(20-21-19(22)25-2)12-14-5-8-23(9-6-14)13-15-3-4-17-16(11-15)7-10-24-17/h3-4,7,10-11,14H,5-6,8-9,12-13H2,1-2H3
• InChIKey: YQOSBGSLVKCZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-5-ylmethyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-(1-benzofuran-5-ylmethyl)-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-(1-benzofuran-5-ylmethyl)-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0967525
• LogD (pH = 7.4): 1.8064352
• Log P: 3.112356
• 摩尔折射率: 104.5537 cm^3
• 极化性: 40.519978 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.26
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5