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

• ChemBase编号: 757606
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2occc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCC2CCCCC2)nnc1C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H32N4OS/c1-2-12-26-21(23-24-22(26)28-17-18-7-4-3-5-8-18)19-10-13-25(14-11-19)16-20-9-6-15-27-20/h2,6,9,15,18-19H,1,3-5,7-8,10-14,16-17H2
• InChIKey: OUARWSMECDFIAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9438965
• LogD (pH = 7.4): 3.7180583
• Log P: 4.5666327
• 摩尔折射率: 118.4853 cm^3
• 极化性: 45.002403 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.82
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8