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

• ChemBase编号: 651636
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(OC)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C27H34N4O2S/c1-32-25-12-6-5-10-23(25)19-30-15-13-22(14-16-30)26-28-29-27(34-20-24-11-7-17-33-24)31(26)18-21-8-3-2-4-9-21/h2-6,8-10,12,22,24H,7,11,13-20H2,1H3
• InChIKey: DQGBLJYKPPNUJE-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-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-[(2-methoxyphenyl)methyl]piperidine
• 别名: 4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7968898
• LogD (pH = 7.4): 3.5699956
• Log P: 4.4903364
• 摩尔折射率: 140.6712 cm^3
• 极化性: 53.740906 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -5.69
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8