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

• ChemBase编号: 630937
• 分子式: C26H38N4O2S
• 平均质量: 470.67052
• 单一同位素质量: 470.27154748
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(CC2CCCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C26H38N4O2S/c1-31-23-10-5-9-22(17-23)30-25(27-28-26(30)33-19-24-11-6-16-32-24)21-12-14-29(15-13-21)18-20-7-3-2-4-8-20/h5,9-10,17,20-21,24H,2-4,6-8,11-16,18-19H2,1H3
• InChIKey: DEVDPQFCFCDYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclohexylmethyl)-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): 1.375525
• LogD (pH = 7.4): 2.4401586
• Log P: 4.813632
• 摩尔折射率: 147.2879 cm^3
• 极化性: 53.38699 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.31
• LOG S: -6.43
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7