1-(2-ethylpyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 637274
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-2-17-21-12-15(13-22-17)18(24)23-10-8-19(14-20,9-11-23)16-6-4-3-5-7-16/h3-7,12-13H,2,8-11H2,1H3
• InChIKey: ZQHRTMXDOOSCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(2-ethylpyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2418408
• LogD (pH = 7.4): 2.2418528
• Log P: 2.241853
• 摩尔折射率: 92.8026 cm^3
• 极化性: 34.734787 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.54
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3