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

• ChemBase编号: 437277
• 分子式: C24H36N4O2S
• 平均质量: 444.63324
• 单一同位素质量: 444.25589741
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2occc2)CC1)CC1OCCC1
• Canonical SMILES: C1CCC(CC1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C24H36N4O2S/c1-2-6-19(7-3-1)18-31-24-26-25-23(28(24)17-22-9-5-15-30-22)20-10-12-27(13-11-20)16-21-8-4-14-29-21/h4,8,14,19-20,22H,1-3,5-7,9-13,15-18H2
• InChIKey: JCCVZVZGNYZXKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6304657
• LogD (pH = 7.4): 3.4046385
• Log P: 4.253972
• 摩尔折射率: 127.5773 cm^3
• 极化性: 48.81331 Å^3
• 极化表面积: 56.32 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: 3.59
• LOG S: -5.96
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8