2-{2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 821116
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C16H25N5O3/c17-9-14-11-20(6-7-24-14)16(23)12-21-15(22)8-13(10-18-21)19-4-2-1-3-5-19/h8,10,14H,1-7,9,11-12,17H2
• InChIKey: XEQPCCOQJPWPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl}-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[2-(aminomethyl)morpholin-4-yl]-2-oxoethyl}-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.568175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.300876
• LogD (pH = 7.4): -3.0199845
• Log P: -1.3846319
• 摩尔折射率: 91.0885 cm^3
• 极化性: 34.32724 Å^3
• 极化表面积: 91.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.33
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4