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

• ChemBase编号: 790262
• 分子式: C26H38N4O2S
• 平均质量: 470.67052
• 单一同位素质量: 470.27154748
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(CC1)C/C=C/c1occc1)CC1OCCC1
• Canonical SMILES: C1CCC(CC1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C26H38N4O2S/c1-2-7-21(8-3-1)20-33-26-28-27-25(30(26)19-24-11-6-18-32-24)22-12-15-29(16-13-22)14-4-9-23-10-5-17-31-23/h4-5,9-10,17,21-22,24H,1-3,6-8,11-16,18-20H2/b9-4+
• InChIKey: SUCDYLXMVFWLJR-RUDMXATFSA-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-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidine
• IUPAC传统名: 4-{5-[(cyclohexylmethyl)sulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl}-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidine
• 别名: 4-[5-[(cyclohexylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-(2-furyl)-2-propen-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6135933
• LogD (pH = 7.4): 4.3379536
• Log P: 4.863888
• 摩尔折射率: 137.8959 cm^3
• 极化性: 52.331535 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -7.04
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9