4-methyl-2-oxo-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 524970
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C19H26N4O2/c1-13-16(11-20)18(24)21-12-17(13)19(25)23-9-5-15(6-10-23)14(2)22-7-3-4-8-22/h12,14-15H,3-10H2,1-2H3,(H,21,24)
• InChIKey: NFBSGYUMADQHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-2-oxo-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-2-oxo-5-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.00525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3157961
• LogD (pH = 7.4): -1.0292748
• Log P: -0.8685375
• 摩尔折射率: 97.2246 cm^3
• 极化性: 36.84894 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 0.46
• LOG S: -2.35
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3