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

• ChemBase编号: 743592
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2cc(c(c(c2)OC)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nnc(n2C)SCc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C25H32N4O3S/c1-28-24(26-27-25(28)33-17-18-9-6-5-7-10-18)20-11-8-12-29(16-20)15-19-13-21(30-2)23(32-4)22(14-19)31-3/h5-7,9-10,13-14,20H,8,11-12,15-17H2,1-4H3
• InChIKey: HAHFMPVKDDTNAC-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-[(3,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3,4,5-trimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7605771
• LogD (pH = 7.4): 3.4983485
• Log P: 4.0682197
• 摩尔折射率: 135.0349 cm^3
• 极化性: 51.444386 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: 2.53
• LOG S: -5.77
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6