1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 535943
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H27N3/c1-15-6-3-4-8-18(15)10-9-17-7-5-11-22(12-17)13-19-16(2)20-14-21-19/h3-4,6,8,14,17H,5,7,9-13H2,1-2H3,(H,20,21)
• InChIKey: NNVMXJYTVORANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.055679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.37847254
• LogD (pH = 7.4): 2.186534
• Log P: 3.5992455
• 摩尔折射率: 92.9763 cm^3
• 极化性: 35.75383 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.19
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5