1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 836577
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-21-18-22-12-15(13-23-18)17(25)24-10-8-19(14-20,9-11-24)16-6-4-3-5-7-16/h3-7,12-13H,2,8-11H2,1H3,(H,21,22,23)
• InChIKey: SGBMVKCRBOCMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.3220625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6768904
• LogD (pH = 7.4): 1.6769767
• Log P: 1.6769778
• 摩尔折射率: 98.4397 cm^3
• 极化性: 35.954597 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.42
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4