ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 598715
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: n1n(cc(c1)CCC(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1cnn(c1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H31N3O4/c1-4-30-22(28)23(15-18-5-8-20(29-3)9-6-18)11-13-26(14-12-23)21(27)10-7-19-16-24-25(2)17-19/h5-6,8-9,16-17H,4,7,10-15H2,1-3H3
• InChIKey: LCIXZNKEWUBWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6762574
• LogD (pH = 7.4): 2.6763594
• Log P: 2.6763606
• 摩尔折射率: 126.0454 cm^3
• 极化性: 44.361732 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: 1.36
• LOG S: -3.35
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6