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

• ChemBase编号: 719096
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(c(nnc1SCC1OCCCC1)CC1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCC(CC1)Cc1nnc(n1c1ccccc1)SCC1CCCCO1
• InChI: InChI=1S/C20H28N4OS/c1-2-6-17(7-3-1)24-19(14-16-9-11-21-12-10-16)22-23-20(24)26-15-18-8-4-5-13-25-18/h1-3,6-7,16,18,21H,4-5,8-15H2
• InChIKey: QJHRKACOPQWXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(oxan-2-ylmethyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-({5-[(oxan-2-ylmethyl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 4-({4-phenyl-5-[(tetrahydro-2H-pyran-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): -0.124585345
• LogD (pH = 7.4): 0.3325795
• Log P: 3.1071422
• 摩尔折射率: 118.9611 cm^3
• 极化性: 42.39184 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: 2.64
• LOG S: -3.16
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6