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

• ChemBase编号: 356471
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2oc(cc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C25H32N4O2S/c1-19-9-10-22(31-19)17-28-13-11-21(12-14-28)24-26-27-25(32-18-23-8-5-15-30-23)29(24)16-20-6-3-2-4-7-20/h2-4,6-7,9-10,21,23H,5,8,11-18H2,1H3
• InChIKey: CVOQSVXFJJGGRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1735284
• LogD (pH = 7.4): 2.9442897
• Log P: 3.9078157
• 摩尔折射率: 131.7486 cm^3
• 极化性: 49.849644 Å^3
• 极化表面积: 56.32 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: 2.98
• LOG S: -5.89
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8