3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2-methoxyphenyl)methyl]piperidine

• ChemBase编号: 743979
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C23H28N4OS/c1-26-22(24-25-23(26)29-17-18-9-4-3-5-10-18)20-12-8-14-27(16-20)15-19-11-6-7-13-21(19)28-2/h3-7,9-11,13,20H,8,12,14-17H2,1-2H3
• InChIKey: BVPVWGJYCGRMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(2-methoxyphenyl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-methoxybenzyl)piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.79

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7631122
• LogD (pH = 7.4): 3.5371985
• Log P: 4.3835626
• 摩尔折射率: 122.1085 cm^3
• 极化性: 46.416042 Å^3
• 极化表面积: 43.18 Å^2