6-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 411598
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: N1=C(C(=O)N2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)CCC(=O)N1C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C19H22ClN3O3/c1-12-10-14(20)5-6-15(12)18(25)13-4-3-9-23(11-13)19(26)16-7-8-17(24)22(2)21-16/h5-6,10,13H,3-4,7-9,11H2,1-2H3
• InChIKey: MEFHFFHWDBKTIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.451777
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5021033
• LogD (pH = 7.4): 2.5021033
• Log P: 2.5021033
• 摩尔折射率: 99.5656 cm^3
• 极化性: 37.85527 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.57
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3