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

• ChemBase编号: 341903
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H21N3O3/c1-23-13-6-4-5-12(11-13)15-7-2-3-10-20(15)17(22)14-8-9-16(21)19-18-14/h4-6,11,15H,2-3,7-10H2,1H3,(H,19,21)
• InChIKey: ALSGZWLHAPPGIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6546388
• LogD (pH = 7.4): 1.6546171
• Log P: 1.6546391
• 摩尔折射率: 85.6659 cm^3
• 极化性: 32.96565 Å^3
• 极化表面积: 71.0 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: 1
• Log P: -0.06
• LOG S: -2.76
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3