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

• ChemBase编号: 760517
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1=C(C(=O)N2CC(CCc3c(C)cccc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-14-5-2-3-7-16(14)9-8-15-6-4-12-22(13-15)19(24)17-10-11-18(23)21-20-17/h2-3,5,7,15H,4,6,8-13H2,1H3,(H,21,23)
• InChIKey: OJFCBXYJEYRBKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9294052
• LogD (pH = 7.4): 2.9293838
• Log P: 2.9294057
• 摩尔折射率: 93.7297 cm^3
• 极化性: 35.8026 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.98
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4