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

• ChemBase编号: 700054
• 分子式: C24H30N4O2S2
• 平均质量: 470.6506
• 单一同位素质量: 470.18101822
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cscc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C24H30N4O2S2/c1-29-21-5-2-4-20(14-21)28-23(25-26-24(28)32-17-22-6-3-12-30-22)19-7-10-27(11-8-19)15-18-9-13-31-16-18/h2,4-5,9,13-14,16,19,22H,3,6-8,10-12,15,17H2,1H3
• InChIKey: NKDNMDFSXIIGPD-UHFFFAOYSA-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-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 4-{4-(3-methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2938932
• LogD (pH = 7.4): 3.0372248
• Log P: 4.2042637
• 摩尔折射率: 143.2613 cm^3
• 极化性: 51.303482 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.82
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7