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

• ChemBase编号: 825802
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2)Cc1ccccc1C
• InChI: InChI=1S/C23H25N3O3/c1-16-7-2-3-8-17(16)13-23(15-27)11-6-12-26(14-23)22(29)20-18-9-4-5-10-19(18)21(28)25-24-20/h2-5,7-10,27H,6,11-15H2,1H3,(H,25,28)
• InChIKey: NNFTXXMVTMTFFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.809552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8393984
• LogD (pH = 7.4): 2.8392506
• Log P: 2.8394005
• 摩尔折射率: 111.9304 cm^3
• 极化性: 42.173725 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -4.76
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4