1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenylpiperidine

• ChemBase编号: 614494
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: c1(c(nc[nH]1)C)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C16H21N3/c1-13-16(18-12-17-13)11-19-9-5-8-15(10-19)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3,(H,17,18)
• InChIKey: QPXUMIOLEFEINN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.0556755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.123828
• LogD (pH = 7.4): 0.64846945
• Log P: 2.1966867
• 摩尔折射率: 78.7331 cm^3
• 极化性: 30.293854 Å^3
• 极化表面积: 31.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.04
• 极化表面积: 31.92 Å^2