4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

• ChemBase编号: 543426
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(CC1)C/C=C/c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C28H34N4O2S/c1-33-25-12-5-11-24(20-25)32-27(29-30-28(32)35-21-26-13-7-19-34-26)23-14-17-31(18-15-23)16-6-10-22-8-3-2-4-9-22/h2-6,8-12,20,23,26H,7,13-19,21H2,1H3/b10-6+
• InChIKey: VGBWVJAVWNMWNY-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• 别名: 4-{4-(3-methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-[(2E)-3-phenyl-2-propen-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2361162
• LogD (pH = 7.4): 4.0004363
• Log P: 5.0337377
• 摩尔折射率: 156.4741 cm^3
• 极化性: 56.191315 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -6.95
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8