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

• ChemBase编号: 578620
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2c(cc(c(c2)OC)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1)OC
• InChI: InChI=1S/C25H32N4O3S/c1-28-24(26-27-25(28)33-17-18-9-6-5-7-10-18)19-11-8-12-29(15-19)16-20-13-22(31-3)23(32-4)14-21(20)30-2/h5-7,9-10,13-14,19H,8,11-12,15-17H2,1-4H3
• InChIKey: XTICVTBMZRLQIJ-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-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2,4,5-trimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9181038
• LogD (pH = 7.4): 3.6139014
• Log P: 4.0682197
• 摩尔折射率: 135.0349 cm^3
• 极化性: 51.442177 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.7
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6