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

• ChemBase编号: 787668
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: n1(c(nnc1SC)CC1CCN(C2Cc3c(C2)cccc3)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4S/c1-22-18(20-21-19(22)24-2)11-14-7-9-23(10-8-14)17-12-15-5-3-4-6-16(15)13-17/h3-6,14,17H,7-13H2,1-2H3
• InChIKey: PKNSULMWCPTZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-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): -0.06912961
• LogD (pH = 7.4): 1.1278166
• Log P: 3.3415494
• 摩尔折射率: 103.4474 cm^3
• 极化性: 38.942383 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.62
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4