1-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 635222
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Cn1ncc(cc1=O)N(C)C)CC
• InChI: InChI=1S/C18H29N5O3/c1-5-21(6-2)18(26)14-8-7-9-22(12-14)17(25)13-23-16(24)10-15(11-19-23)20(3)4/h10-11,14H,5-9,12-13H2,1-4H3
• InChIKey: ZSIVKTPTYGMZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]acetyl}-N,N-diethylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.608538
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69623774
• LogD (pH = 7.4): -0.69623727
• Log P: -0.6962372
• 摩尔折射率: 101.5927 cm^3
• 极化性: 37.720654 Å^3
• 极化表面积: 76.53 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: -0.12
• LOG S: -3.06
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6