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

• ChemBase编号: 691681
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C23H31N3O3/c1-3-29-22(28)23(11-9-20-7-5-4-6-8-20)12-16-26(17-13-23)21(27)10-15-25-18-14-24-19(25)2/h4-8,14,18H,3,9-13,15-17H2,1-2H3
• InChIKey: KKCHAFGJTJOSDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6992204
• LogD (pH = 7.4): 2.467976
• Log P: 2.7116904
• 摩尔折射率: 112.4474 cm^3
• 极化性: 43.68585 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.76
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7