2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 696076
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C19H23ClN4O3/c1-27-16-6-2-4-14(10-16)11-23-9-3-5-15(12-23)21-18(25)13-24-19(26)8-7-17(20)22-24/h2,4,6-8,10,15H,3,5,9,11-13H2,1H3,(H,21,25)
• InChIKey: GPDFENGMICSJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide
• 别名: 2-(3-chloro-6-oxo-1(6H)-pyridazinyl)-N-[1-(3-methoxybenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.493396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9103575
• LogD (pH = 7.4): 0.80561876
• Log P: 1.3083769
• 摩尔折射率: 104.7511 cm^3
• 极化性: 39.799522 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -3.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5