methyl 2-[4-(4-phenyl-5-propyl-1H-imidazol-1-yl)piperidin-1-yl]acetate

• ChemBase编号: 632523
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(c(nc1)c1ccccc1)CCC)C1CCN(CC(=O)OC)CC1
• Canonical SMILES: CCCc1c(ncn1C1CCN(CC1)CC(=O)OC)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-3-7-18-20(16-8-5-4-6-9-16)21-15-23(18)17-10-12-22(13-11-17)14-19(24)25-2/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3
• InChIKey: WVVRLBKUPJMIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(4-phenyl-5-propyl-1H-imidazol-1-yl)piperidin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(4-phenyl-5-propylimidazol-1-yl)piperidin-1-yl]acetate
• 别名: methyl [4-(4-phenyl-5-propyl-1H-imidazol-1-yl)piperidin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9597659
• LogD (pH = 7.4): 2.79876
• Log P: 2.9288635
• 摩尔折射率: 99.2532 cm^3
• 极化性: 39.76823 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.7
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7