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

• ChemBase编号: 450421
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C1(CN(C(=O)CCn2c(ncc2)C)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1ccnc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H31N3O4/c1-4-30-22(28)23(16-19-7-5-8-20(15-19)29-3)10-6-12-26(17-23)21(27)9-13-25-14-11-24-18(25)2/h5,7-8,11,14-15H,4,6,9-10,12-13,16-17H2,1-3H3
• InChIKey: VPMSJCFIOZATBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2528878
• LogD (pH = 7.4): 2.0216436
• Log P: 2.265358
• 摩尔折射率: 114.1556 cm^3
• 极化性: 44.372047 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.18
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6