3-methyl-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-phenylpiperidine

• ChemBase编号: 477267
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c([nH]nc1C)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1n[nH]c(n1)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H22N4/c1-13-17-15(19-18-13)11-20-10-6-9-16(2,12-20)14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3,(H,17,18,19)
• InChIKey: FDJHSRDTGIEXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-3-phenylpiperidine
• 别名: 3-methyl-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-phenylpiperidine

理论计算性质

JChem

• Acid pKa: 8.55709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2299666
• LogD (pH = 7.4): 2.7388117
• Log P: 2.8312418
• 摩尔折射率: 82.5203 cm^3
• 极化性: 31.225965 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3