N-ethyl-1-(2-methoxyethyl)-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 450367
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C1(C(=O)N(CCn2nccc2)CC)CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(CCn1cccn1)CC
• InChI: InChI=1S/C16H26N4O3/c1-3-18(9-10-20-8-4-7-17-20)16(22)14-5-6-15(21)19(13-14)11-12-23-2/h4,7-8,14H,3,5-6,9-13H2,1-2H3
• InChIKey: SCLUYKOVCUHRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-methoxyethyl)-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(2-methoxyethyl)-6-oxo-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: N-ethyl-1-(2-methoxyethyl)-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3530227
• LogD (pH = 7.4): -0.3528914
• Log P: -0.3528897
• 摩尔折射率: 98.2416 cm^3
• 极化性: 33.49912 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -0.52
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6