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

• ChemBase编号: 366486
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2cocc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCC2CCCCC2)nnc1C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C22H32N4OS/c1-2-11-26-21(23-24-22(26)28-17-18-6-4-3-5-7-18)20-8-12-25(13-9-20)15-19-10-14-27-16-19/h2,10,14,16,18,20H,1,3-9,11-13,15,17H2
• InChIKey: IGVXCPHTXPSJSL-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-3-ylmethyl)piperidine
• IUPAC传统名: 4-{5-[(cyclohexylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}-1-(furan-3-ylmethyl)piperidine
• 别名: 4-{4-allyl-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0640302
• LogD (pH = 7.4): 3.8371942
• Log P: 4.6466317
• 摩尔折射率: 118.6078 cm^3
• 极化性: 45.001633 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: -5.4
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8