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

• ChemBase编号: 599445
• 分子式: C27H36N4O3S
• 平均质量: 496.66474
• 单一同位素质量: 496.25081203
• SMILES: n1(c(nnc1SCCc1ccccc1)C1CCN(Cc2oc(cc2)COC)CC1)CC1OCCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCCc1ccccc1
• InChI: InChI=1S/C27H36N4O3S/c1-32-20-25-10-9-24(34-25)18-30-14-11-22(12-15-30)26-28-29-27(31(26)19-23-8-5-16-33-23)35-17-13-21-6-3-2-4-7-21/h2-4,6-7,9-10,22-23H,5,8,11-20H2,1H3
• InChIKey: HXQFTPRBCCHCKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4497323
• LogD (pH = 7.4): 3.2173102
• Log P: 3.948601
• 摩尔折射率: 142.6445 cm^3
• 极化性: 54.22215 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.82
• LOG S: -6.38
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 10