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

• ChemBase编号: 327224
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1=C(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)CCC(=O)N1C
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C18H24N4O3/c1-21-17(23)10-9-16(20-21)18(24)22-11-3-4-14(12-22)19-13-5-7-15(25-2)8-6-13/h5-8,14,19H,3-4,9-12H2,1-2H3
• InChIKey: QFXZCBFVVHXPGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7144638
• LogD (pH = 7.4): 0.97908944
• Log P: 0.9837724
• 摩尔折射率: 95.6318 cm^3
• 极化性: 35.95752 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 2.52
• LOG S: -3.66
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3