4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-1-[(2-ethoxyphenyl)methyl]piperidine

• ChemBase编号: 530968
• 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(OCC)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C28H36N4O2S/c1-2-33-26-13-7-6-11-24(26)20-31-16-14-23(15-17-31)27-29-30-28(35-21-25-12-8-18-34-25)32(27)19-22-9-4-3-5-10-22/h3-7,9-11,13,23,25H,2,8,12,14-21H2,1H3
• InChIKey: FVEKKMTXPZWANJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1943698
• LogD (pH = 7.4): 3.9685328
• Log P: 4.8471446
• 摩尔折射率: 145.4198 cm^3
• 极化性: 55.58392 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.75
• LOG S: -6.1
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8