3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(3-phenylpropyl)piperidine

• ChemBase编号: 769182
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: n1(c(ncc1)C)CC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N3/c1-17-20-11-14-22(17)16-19-10-6-13-21(15-19)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,11,14,19H,5-6,9-10,12-13,15-16H2,1H3
• InChIKey: CJLROCJWBNDUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(3-phenylpropyl)piperidine
• IUPAC传统名: 3-[(2-methylimidazol-1-yl)methyl]-1-(3-phenylpropyl)piperidine
• 别名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(3-phenylpropyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1331437
• LogD (pH = 7.4): 0.6996703
• Log P: 3.188183
• 摩尔折射率: 92.4891 cm^3
• 极化性: 35.75171 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.09
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6