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

• ChemBase编号: 334049
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1=C(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)CCC(=O)N1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H22N4O3/c1-24-14-6-4-12(5-7-14)18-13-3-2-10-21(11-13)17(23)15-8-9-16(22)20-19-15/h4-7,13,18H,2-3,8-11H2,1H3,(H,20,22)
• InChIKey: FABLXJVZGVSNOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6422825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47896796
• LogD (pH = 7.4): 0.75511277
• Log P: 0.7600964
• 摩尔折射率: 90.7351 cm^3
• 极化性: 34.122833 Å^3
• 极化表面积: 83.03 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: 2
• Log P: 2.0
• LOG S: -3.71
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 3