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

• ChemBase编号: 512313
• 分子式: C25H39N5S
• 平均质量: 441.67566
• 单一同位素质量: 441.29261727
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(CCC(c2ccccc2)C)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C25H39N5S/c1-21(22-9-5-3-6-10-22)11-16-30-17-12-23(13-18-30)24-26-27-25(28(24)2)31-20-19-29-14-7-4-8-15-29/h3,5-6,9-10,21,23H,4,7-8,11-20H2,1-2H3
• InChIKey: RVRRPBZMKBVAOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7598227
• LogD (pH = 7.4): 1.3025202
• Log P: 4.394205
• 摩尔折射率: 135.4064 cm^3
• 极化性: 51.614166 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.71
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9