1-[(2,4-dimethylphenyl)methyl]-4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 463770
• 分子式: C28H36N4O2S
• 平均质量: 492.67604
• 单一同位素质量: 492.25589741
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(cc(cc2)C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C28H36N4O2S/c1-20-9-10-23(21(2)16-20)18-31-13-11-22(12-14-31)27-29-30-28(35-19-26-8-5-15-34-26)32(27)24-6-4-7-25(17-24)33-3/h4,6-7,9-10,16-17,22,26H,5,8,11-15,18-19H2,1-3H3
• InChIKey: SFRYZISLLSOZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethylphenyl)methyl]-4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,4-dimethylphenyl)methyl]-4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,4-dimethylbenzyl)-4-{4-(3-methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.206628
• LogD (pH = 7.4): 3.7554066
• Log P: 5.4506645
• 摩尔折射率: 156.2379 cm^3
• 极化性: 56.195217 Å^3

Provided by Chembridge

• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 4.57
• LOG S: -6.75