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

• ChemBase编号: 833610
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2oc(cc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C25H32N4O3S/c1-18-8-9-22(32-18)16-28-12-10-19(11-13-28)24-26-27-25(33-17-23-7-4-14-31-23)29(24)20-5-3-6-21(15-20)30-2/h3,5-6,8-9,15,19,23H,4,7,10-14,16-17H2,1-2H3
• InChIKey: LXIYLHAVFHVZLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8788488
• LogD (pH = 7.4): 2.6422222
• Log P: 3.6836298
• 摩尔折射率: 143.6961 cm^3
• 极化性: 51.284283 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.98
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 7