6-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 455707
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C20H25N3O3/c1-22-19(24)11-10-18(21-22)20(25)23-12-4-6-16(14-23)9-8-15-5-3-7-17(13-15)26-2/h3,5,7,10-11,13,16H,4,6,8-9,12,14H2,1-2H3
• InChIKey: AEDYJUOOKASYJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6073909
• LogD (pH = 7.4): 2.607391
• Log P: 2.607391
• 摩尔折射率: 101.1184 cm^3
• 极化性: 38.161736 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.59
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4