1-methyl-4-{2-[2-(1-phenylethyl)-1H-imidazol-1-yl]ethyl}piperidine

• ChemBase编号: 743618
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(n(ccn1)CCC1CCN(CC1)C)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1CCC1CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C19H27N3/c1-16(18-6-4-3-5-7-18)19-20-11-15-22(19)14-10-17-8-12-21(2)13-9-17/h3-7,11,15-17H,8-10,12-14H2,1-2H3
• InChIKey: IXABWTGHUYUHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[2-(1-phenylethyl)-1H-imidazol-1-yl]ethyl}piperidine
• IUPAC传统名: 1-methyl-4-{2-[2-(1-phenylethyl)imidazol-1-yl]ethyl}piperidine
• 别名: 1-methyl-4-{2-[2-(1-phenylethyl)-1H-imidazol-1-yl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.78031296
• LogD (pH = 7.4): 1.4463335
• Log P: 3.4328644
• 摩尔折射率: 92.5937 cm^3
• 极化性: 35.826107 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.05
• LOG S: -2.97
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5