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

• ChemBase编号: 492907
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(cc2)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)c1nnc(n1c1cccc(c1)OC)SCC1CCCO1
• InChI: InChI=1S/C27H34N4O3S/c1-32-23-10-8-20(9-11-23)18-30-14-12-21(13-15-30)26-28-29-27(35-19-25-7-4-16-34-25)31(26)22-5-3-6-24(17-22)33-2/h3,5-6,8-11,17,21,25H,4,7,12-16,18-19H2,1-2H3
• InChIKey: UTAYTLAKQOISHS-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-[(4-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine
• 别名: 1-(4-methoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3835548
• LogD (pH = 7.4): 3.1333394
• Log P: 4.2661505
• 摩尔折射率: 152.6187 cm^3
• 极化性: 55.17318 Å^3
• 极化表面积: 61.64 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: 7
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.64
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 7