1-[3-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 388129
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCN1CCC(C(=O)N)CC1
• Canonical SMILES: COc1nc2ccn(c(=O)c2cc1C#N)CCCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H23N5O3/c1-27-18-14(12-20)11-15-16(22-18)5-10-24(19(15)26)7-2-6-23-8-3-13(4-9-23)17(21)25/h5,10-11,13H,2-4,6-9H2,1H3,(H2,21,25)
• InChIKey: LIMVJTJXSTXVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6-yl)propyl]piperidine-4-carboxamide
• 别名: 1-[3-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6(5H)-yl)propyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.501522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9477472
• LogD (pH = 7.4): -1.3118182
• Log P: 0.20154922
• 摩尔折射率: 101.3154 cm^3
• 极化性: 38.026737 Å^3
• 极化表面积: 112.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.39
• 极化表面积: 114.24 Å^2
• 可自由旋转的化学键: 6