5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 668039
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N2CC(CCc3cc(OC)ccc3)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C22H25N3O3/c1-15-20(12-18(13-23)21(26)24-15)22(27)25-10-4-6-17(14-25)9-8-16-5-3-7-19(11-16)28-2/h3,5,7,11-12,17H,4,6,8-10,14H2,1-2H3,(H,24,26)
• InChIKey: BYYWFECOEPWMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8752193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1710124
• LogD (pH = 7.4): 1.689022
• Log P: 2.1868656
• 摩尔折射率: 108.9066 cm^3
• 极化性: 40.71731 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.1
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 5