2-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]-1-methylpiperidine

• ChemBase编号: 567558
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)CC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1Cn1cnc(c1C1CC1)c1ccccc1
• InChI: InChI=1S/C19H25N3/c1-21-12-6-5-9-17(21)13-22-14-20-18(19(22)16-10-11-16)15-7-3-2-4-8-15/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3
• InChIKey: SSVOIILOKQILHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]-1-methylpiperidine
• IUPAC传统名: 2-[(5-cyclopropyl-4-phenylimidazol-1-yl)methyl]-1-methylpiperidine
• 别名: 2-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.023968078
• LogD (pH = 7.4): 1.8508737
• Log P: 3.663636
• 摩尔折射率: 90.8481 cm^3
• 极化性: 36.49737 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.48
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4