ethyl 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 698256
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C24H35N3O2/c1-4-22-25-19(3)21(26-22)18-27-16-14-24(15-17-27,23(28)29-5-2)13-9-12-20-10-7-6-8-11-20/h6-8,10-11H,4-5,9,12-18H2,1-3H3,(H,25,26)
• InChIKey: OBHDWPUASRKWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• LOG S: -5.57
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.4

JChem

• 摩尔折射率: 117.3907 cm^3
• 极化性: 45.695816 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.463446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.703979
• LogD (pH = 7.4): 3.7917604
• Log P: 4.2704816