ethyl 4-(2-methoxyethyl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 327394
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCOC)C(CCn1nccc1)C
• Canonical SMILES: COCCC1(CCN(CC1)C(CCn1cccn1)C)C(=O)OCC
• InChI: InChI=1S/C18H31N3O3/c1-4-24-17(22)18(9-15-23-3)7-13-20(14-8-18)16(2)6-12-21-11-5-10-19-21/h5,10-11,16H,4,6-9,12-15H2,1-3H3
• InChIKey: RNDJVDPQJSNCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[4-(pyrazol-1-yl)butan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5252434
• LogD (pH = 7.4): 0.06508077
• Log P: 1.6791286
• 摩尔折射率: 105.9462 cm^3
• 极化性: 36.94114 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.84
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7