1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 525037
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CCn1c(C)cccc1=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-17-6-5-9-20(26)24(17)13-10-19(25)23-14-11-21(16-22,12-15-23)18-7-3-2-4-8-18/h2-9H,10-15H2,1H3
• InChIKey: IMVTVGFJBMDRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6188939
• LogD (pH = 7.4): 1.618894
• Log P: 1.618894
• 摩尔折射率: 103.1179 cm^3
• 极化性: 38.266422 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.59
• 极化表面积: 66.1 Å^2
• 可自由旋转的化学键: 4