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

• ChemBase编号: 364643
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C1(CN(C(=O)CCc2c[nH]nc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cn[nH]c1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O4/c1-3-29-21(27)22(13-17-6-4-7-19(12-17)28-2)10-5-11-25(16-22)20(26)9-8-18-14-23-24-15-18/h4,6-7,12,14-15H,3,5,8-11,13,16H2,1-2H3,(H,23,24)
• InChIKey: WJDIIBPEHZDZFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.7084491
• LogD (pH = 7.4): 2.7085903
• Log P: 2.7085922
• 摩尔折射率: 110.6754 cm^3
• 极化性: 42.603336 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.310016
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.5
• LOG S: -4.24
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5