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

• ChemBase编号: 460895
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1=C(C(=O)N2CC(CCc3cc(OC)ccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C20H27N3O3/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/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3
• InChIKey: INLOZZHMXGXNBE-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-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.481989
• LogD (pH = 7.4): 2.4819891
• Log P: 2.4819891
• 摩尔折射率: 100.0484 cm^3
• 极化性: 38.405552 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: 3.43
• LOG S: -3.98
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4