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

• ChemBase编号: 697085
• 分子式: C26H34N4O4S
• 平均质量: 498.63756
• 单一同位素质量: 498.23007659
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2oc(cc2)COC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)c1nnc(n1c1cccc(c1)OC)SCC1CCCO1
• InChI: InChI=1S/C26H34N4O4S/c1-31-17-23-9-8-22(34-23)16-29-12-10-19(11-13-29)25-27-28-26(35-18-24-7-4-14-33-24)30(25)20-5-3-6-21(15-20)32-2/h3,5-6,8-9,15,19,24H,4,7,10-14,16-18H2,1-2H3
• InChIKey: QDSLKMIWIFCJFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7090063
• LogD (pH = 7.4): 2.4816244
• Log P: 3.2798462
• 摩尔折射率: 149.991 cm^3
• 极化性: 53.89405 Å^3
• 极化表面积: 74.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 8
• 质子供体: 0
• Log P: 2.57
• LOG S: -5.41
• 极化表面积: 74.78 Å^2