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

• ChemBase编号: 724103
• 分子式: C21H32N4S
• 平均质量: 372.57058
• 单一同位素质量: 372.23476804
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2ccc(C(C)(C)C)cc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H32N4S/c1-21(2,3)18-8-6-17(7-9-18)15-25-12-10-16(11-13-25)14-19-22-23-20(26-5)24(19)4/h6-9,16H,10-15H2,1-5H3
• InChIKey: CTPUDZNWUKLPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-tert-butylphenyl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-[(4-tert-butylphenyl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-(4-tert-butylbenzyl)-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): 1.2970575
• LogD (pH = 7.4): 2.89059
• Log P: 4.4982886
• 摩尔折射率: 114.3785 cm^3
• 极化性: 43.43982 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.46
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6