ethyl 4-(2-methoxyethyl)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 491506
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cc(C)ccc1n1cccn1)C(=O)OCC
• InChI: InChI=1S/C22H31N3O3/c1-4-28-21(26)22(10-15-27-3)8-13-24(14-9-22)17-19-16-18(2)6-7-20(19)25-12-5-11-23-25/h5-7,11-12,16H,4,8-10,13-15,17H2,1-3H3
• InChIKey: WFBATYZWWDATPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39296496
• LogD (pH = 7.4): 2.1378763
• Log P: 3.296726
• 摩尔折射率: 111.6851 cm^3
• 极化性: 43.518806 Å^3
• 极化表面积: 56.59 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: 3.4
• LOG S: -3.44
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6