4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-1-(2-phenylethyl)piperidine

• ChemBase编号: 547993
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(CC1)CCc1ccccc1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H30N4OS/c1-24-20(22-23-21(24)27-16-19-8-5-15-26-19)18-10-13-25(14-11-18)12-9-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3
• InChIKey: MZGICTVVILTGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-(2-phenylethyl)piperidine
• 别名: 4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.023777662
• LogD (pH = 7.4): 1.5342683
• Log P: 3.2121959
• 摩尔折射率: 114.3504 cm^3
• 极化性: 43.39401 Å^3
• 极化表面积: 43.18 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: 1.88
• LOG S: -5.22
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7