1-[2-(methylamino)pyridine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 770213
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-21-17-16(8-5-11-22-17)18(24)23-12-9-19(14-20,10-13-23)15-6-3-2-4-7-15/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)
• InChIKey: FRYUZBHBXMSBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(methylamino)pyridine-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[2-(methylamino)pyridin-3-yl]carbonyl}-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.863583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3745534
• LogD (pH = 7.4): 2.5880704
• Log P: 2.5916793
• 摩尔折射率: 95.2374 cm^3
• 极化性: 34.998077 Å^3
• 极化表面积: 69.02 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.82
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 3