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

• ChemBase编号: 390936
• 分子式: C26H40N4O3S
• 平均质量: 488.6858
• 单一同位素质量: 488.28211216
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2oc(cc2)COC)CC1)CC1OCCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCC1CCCCC1
• InChI: InChI=1S/C26H40N4O3S/c1-31-18-24-10-9-23(33-24)16-29-13-11-21(12-14-29)25-27-28-26(30(25)17-22-8-5-15-32-22)34-19-20-6-3-2-4-7-20/h9-10,20-22H,2-8,11-19H2,1H3
• InChIKey: RCMWTNBZRILFHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5508698
• LogD (pH = 7.4): 3.3184488
• Log P: 4.04975
• 摩尔折射率: 139.0219 cm^3
• 极化性: 53.189552 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.37
• LOG S: -6.24
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 9