4-[(2-cyclopropyl-1H-imidazol-1-yl)methyl]-1-(2-phenylethyl)piperidine

• ChemBase编号: 412128
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: n1(c(ncc1)C1CC1)CC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CCN1CCC(CC1)Cn1ccnc1C1CC1
• InChI: InChI=1S/C20H27N3/c1-2-4-17(5-3-1)8-12-22-13-9-18(10-14-22)16-23-15-11-21-20(23)19-6-7-19/h1-5,11,15,18-19H,6-10,12-14,16H2
• InChIKey: IUFQWYFDBPIDMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7623931
• LogD (pH = 7.4): 1.3124366
• Log P: 3.481854
• 摩尔折射率: 95.3861 cm^3
• 极化性: 36.857567 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: 3.05
• LOG S: -3.05
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6