1-methyl-4-{3-[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]propoxy}piperidine

• ChemBase编号: 732503
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: n1c(c(n(c1)CCCOC1CCN(CC1)C)C(CCC)C)c1ccccc1
• Canonical SMILES: CCCC(c1n(CCCOC2CCN(CC2)C)cnc1c1ccccc1)C
• InChI: InChI=1S/C23H35N3O/c1-4-9-19(2)23-22(20-10-6-5-7-11-20)24-18-26(23)14-8-17-27-21-12-15-25(3)16-13-21/h5-7,10-11,18-19,21H,4,8-9,12-17H2,1-3H3
• InChIKey: JDPRPQKMTROARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]propoxy}piperidine
• IUPAC传统名: 1-methyl-4-{3-[5-(pentan-2-yl)-4-phenylimidazol-1-yl]propoxy}piperidine
• 别名: 1-methyl-4-{3-[5-(1-methylbutyl)-4-phenyl-1H-imidazol-1-yl]propoxy}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3499674
• LogD (pH = 7.4): 2.5040681
• Log P: 4.127512
• 摩尔折射率: 113.381 cm^3
• 极化性: 45.272125 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.83
• LOG S: -5.86
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9