5-(dimethylamino)-2-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 373551
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCOCC1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H27N5O4/c1-20(2)15-11-16(24)23(19-12-15)13-17(25)21-5-3-14(4-6-21)18(26)22-7-9-27-10-8-22/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: DGAJCWPLDPAOSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.615471
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7842616
• LogD (pH = 7.4): -1.7842611
• Log P: -1.7842611
• 摩尔折射率: 101.324 cm^3
• 极化性: 37.736073 Å^3
• 极化表面积: 85.76 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: 0
• Log P: -0.81
• LOG S: -2.57
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4