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

• ChemBase编号: 862698
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(c(nnc1SCC1OCCC1)CC1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCC(CC1)Cc1nnc(n1c1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C19H26N4OS/c1-2-5-16(6-3-1)23-18(13-15-8-10-20-11-9-15)21-22-19(23)25-14-17-7-4-12-24-17/h1-3,5-6,15,17,20H,4,7-14H2
• InChIKey: YFDHARBIXCAZAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.569154
• LogD (pH = 7.4): -0.11198918
• Log P: 2.6625736
• 摩尔折射率: 114.3601 cm^3
• 极化性: 40.54817 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.69
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6