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

• ChemBase编号: 458500
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C27H31N3O3/c1-2-33-26(32)27(13-7-10-21-8-4-3-5-9-21)14-18-30(19-15-27)25(31)23-12-6-11-22(20-23)24-28-16-17-29-24/h3-6,8-9,11-12,16-17,20H,2,7,10,13-15,18-19H2,1H3,(H,28,29)
• InChIKey: UBSVTMPZHLWWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6241255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.112561
• LogD (pH = 7.4): 4.7483716
• Log P: 4.7768755
• 摩尔折射率: 139.2848 cm^3
• 极化性: 50.0534 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -7.36
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7