N,N-diethyl-1-[2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 757282
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Cn1ccc2c(c1=O)cccn2)CC
• InChI: InChI=1S/C20H26N4O3/c1-3-22(4-2)19(26)15-7-6-11-23(13-15)18(25)14-24-12-9-17-16(20(24)27)8-5-10-21-17/h5,8-10,12,15H,3-4,6-7,11,13-14H2,1-2H3
• InChIKey: ZCZFSAUVZIMFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[2-(5-oxo-1,6-naphthyridin-6-yl)acetyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[(5-oxo-1,6-naphthyridin-6(5H)-yl)acetyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.28685
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2623677
• LogD (pH = 7.4): 0.2652934
• Log P: 0.26533082
• 摩尔折射率: 102.7694 cm^3
• 极化性: 38.863773 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 0.82
• LOG S: -2.6
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5