ethyl 1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate

• ChemBase编号: 595578
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H23N3O3/c1-2-25-19(24)17-9-3-4-12-22(17)18(23)16-8-5-7-15(13-16)14-21-11-6-10-20-21/h5-8,10-11,13,17H,2-4,9,12,14H2,1H3
• InChIKey: RKOHSIBVOUXPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
• 别名: ethyl 1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -3.77
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.44

JChem

• 摩尔折射率: 105.9354 cm^3
• 极化性: 36.10295 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.466456
• LogD (pH = 7.4): 2.4665775
• Log P: 2.4665792