6-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 440359
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1=C(C(=O)N2CC(Nc3cc(c(cc3)OC)OC)CCC2)CCC(=O)N1C
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C19H26N4O4/c1-22-18(24)9-7-15(21-22)19(25)23-10-4-5-14(12-23)20-13-6-8-16(26-2)17(11-13)27-3/h6,8,11,14,20H,4-5,7,9-10,12H2,1-3H3
• InChIKey: MAADPLQJPPFBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.697503
• LogD (pH = 7.4): 0.8242193
• Log P: 0.8261011
• 摩尔折射率: 102.095 cm^3
• 极化性: 38.49825 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.48
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3