2-methyl-4-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 549634
• 分子式: C26H23N3O3
• 平均质量: 425.47912
• 单一同位素质量: 425.17394161
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C26H23N3O3/c1-28-25(31)22-11-5-4-10-21(22)23(27-28)26(32)29-14-6-9-20(16-29)24(30)19-13-12-17-7-2-3-8-18(17)15-19/h2-5,7-8,10-13,15,20H,6,9,14,16H2,1H3
• InChIKey: AYRZTNAAKBLMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-methyl-4-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]phthalazin-1-one
• 别名: 2-methyl-4-{[3-(2-naphthoyl)-1-piperidinyl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 16.31337
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6314478
• LogD (pH = 7.4): 3.6314478
• Log P: 3.6314478
• 摩尔折射率: 122.7987 cm^3
• 极化性: 47.346157 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: 2.86
• LOG S: -5.43
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3