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

• ChemBase编号: 377943
• 分子式: C27H34N4OS
• 平均质量: 462.65006
• 单一同位素质量: 462.24533273
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(cc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C27H34N4OS/c1-21-9-11-23(12-10-21)18-30-15-13-24(14-16-30)26-28-29-27(33-20-25-8-5-17-32-25)31(26)19-22-6-3-2-4-7-22/h2-4,6-7,9-12,24-25H,5,8,13-20H2,1H3
• InChIKey: LBARFDKWJVDSLG-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-[(4-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-[(4-methylphenyl)methyl]piperidine
• 别名: 4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(4-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0991971
• LogD (pH = 7.4): 3.7878182
• Log P: 5.161429
• 摩尔折射率: 139.2492 cm^3
• 极化性: 52.999195 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -6.38
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8