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

• ChemBase编号: 817781
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cc(OC)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C27H34N4O2S/c1-32-24-10-5-9-22(17-24)18-30-14-12-23(13-15-30)26-28-29-27(34-20-25-11-6-16-33-25)31(26)19-21-7-3-2-4-8-21/h2-5,7-10,17,23,25H,6,11-16,18-20H2,1H3
• InChIKey: YMQNNGUKUUSAEM-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-[(3-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-[(3-methoxyphenyl)methyl]piperidine
• 别名: 4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.684789
• LogD (pH = 7.4): 3.4481106
• Log P: 4.4903364
• 摩尔折射率: 140.6712 cm^3
• 极化性: 53.740696 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: -5.55
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8