ethyl 4-[2-(1-phenylethyl)-1H-imidazol-1-yl]piperidine-1-carboxylate

• ChemBase编号: 686183
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(C2CCN(C(=O)OCC)CC2)ccn1)C(c1ccccc1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccnc1C(c1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-24-19(23)21-12-9-17(10-13-21)22-14-11-20-18(22)15(2)16-7-5-4-6-8-16/h4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3
• InChIKey: JOXCPXASWGKOJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9317766
• LogD (pH = 7.4): 2.7286026
• Log P: 2.8086421
• 摩尔折射率: 93.7411 cm^3
• 极化性: 36.24065 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5