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

• ChemBase编号: 339459
• 分子式: C28H36N4O2S
• 平均质量: 492.67604
• 单一同位素质量: 492.25589741
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(cc2)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)c1nnc(n1c1cccc(c1)OC)SCC1CCCO1
• InChI: InChI=1S/C28H36N4O2S/c1-3-21-9-11-22(12-10-21)19-31-15-13-23(14-16-31)27-29-30-28(35-20-26-8-5-17-34-26)32(27)24-6-4-7-25(18-24)33-2/h4,6-7,9-12,18,23,26H,3,5,8,13-17,19-20H2,1-2H3
• InChIKey: MHOTZQGHXNRDNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2705479
• LogD (pH = 7.4): 3.932024
• Log P: 5.3818116
• 摩尔折射率: 155.7977 cm^3
• 极化性: 56.272713 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.65
• LOG S: -6.85
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7