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

• ChemBase编号: 834985
• 分子式: C23H34N4O2S
• 平均质量: 430.60666
• 单一同位素质量: 430.24024735
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(CC1)CC(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)CC(C)C
• InChI: InChI=1S/C23H34N4O2S/c1-17(2)15-26-11-9-18(10-12-26)22-24-25-23(30-16-21-8-5-13-29-21)27(22)19-6-4-7-20(14-19)28-3/h4,6-7,14,17-18,21H,5,8-13,15-16H2,1-3H3
• InChIKey: DESMSWOLYDTAIP-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-(2-methylpropyl)piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
• 别名: 1-isobutyl-4-{4-(3-methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.31

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5765617
• LogD (pH = 7.4): 1.9127274
• Log P: 3.943652
• 摩尔折射率: 135.2871 cm^3
• 极化性: 48.58896 Å^3
• 极化表面积: 52.41 Å^2