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

• ChemBase编号: 516585
• 分子式: C26H31ClN4O2S
• 平均质量: 499.06794
• 单一同位素质量: 498.18562493
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H31ClN4O2S/c1-32-23-5-2-4-22(16-23)31-25(28-29-26(31)34-18-24-6-3-15-33-24)20-11-13-30(14-12-20)17-19-7-9-21(27)10-8-19/h2,4-5,7-10,16,20,24H,3,6,11-15,17-18H2,1H3
• InChIKey: BTRPJBFMKCKKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-chlorobenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5736878
• LogD (pH = 7.4): 4.3363504
• Log P: 5.0278664
• 摩尔折射率: 150.9603 cm^3
• 极化性: 54.51487 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.64
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7