1-(cyclohexylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 714353
• 分子式: C22H39N5S
• 平均质量: 405.64356
• 单一同位素质量: 405.29261727
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(CC2CCCCC2)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C22H39N5S/c1-25-21(23-24-22(25)28-17-16-26-12-6-3-7-13-26)20-10-14-27(15-11-20)18-19-8-4-2-5-9-19/h19-20H,2-18H2,1H3
• InChIKey: LVIWOKOIJJGBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(cyclohexylmethyl)-4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4336355
• LogD (pH = 7.4): 0.46573922
• Log P: 3.7637663
• 摩尔折射率: 122.6342 cm^3
• 极化性: 46.877712 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.88
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7