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

• ChemBase编号: 332374
• 分子式: C22H35N5O2S
• 平均质量: 433.6106
• 单一同位素质量: 433.25114639
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2oc(cc2)COC)CC1)C
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1
• InChI: InChI=1S/C22H35N5O2S/c1-25-21(23-24-22(25)30-15-14-26-10-4-3-5-11-26)18-8-12-27(13-9-18)16-19-6-7-20(29-19)17-28-2/h6-7,18H,3-5,8-17H2,1-2H3
• InChIKey: FSIKBXDOGYDSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[5-(methoxymethyl)-2-furyl]methyl}-4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]thio}-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): -3.0417907
• LogD (pH = 7.4): 0.49235865
• Log P: 2.2299807
• 摩尔折射率: 125.3373 cm^3
• 极化性: 47.382812 Å^3
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.85
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 8