5-(dimethylamino)-2-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 722725
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H29N5O3/c1-21(2)16-12-17(25)24(20-13-16)14-18(26)22-10-6-15(7-11-22)19(27)23-8-4-3-5-9-23/h12-13,15H,3-11,14H2,1-2H3
• InChIKey: UTYJGKCIBBPOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-oxo-2-[4-(piperidin-1-ylcarbonyl)piperidin-1-yl]ethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.615471
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71539533
• LogD (pH = 7.4): -0.7153945
• Log P: -0.71539444
• 摩尔折射率: 104.3915 cm^3
• 极化性: 38.836628 Å^3
• 极化表面积: 76.53 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: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.46
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4