N,N-diethyl-1-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 616688
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Cn1cccc(c1=O)OC)CC
• InChI: InChI=1S/C18H27N3O4/c1-4-19(5-2)17(23)14-8-6-10-20(12-14)16(22)13-21-11-7-9-15(25-3)18(21)24/h7,9,11,14H,4-6,8,10,12-13H2,1-3H3
• InChIKey: QOEMEBPUJKFHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.28422
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19202296
• LogD (pH = 7.4): -0.19202264
• Log P: -0.19202264
• 摩尔折射率: 96.7015 cm^3
• 极化性: 36.301823 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.29
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6