1-[(3-methoxyphenyl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 641723
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(OC)ccc2)CC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H22N4O3/c1-20-18-16(7-4-8-21-18)19(25)23-10-9-22(17(24)13-23)12-14-5-3-6-15(11-14)26-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: ISPFBDOAGIJISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-{[2-(methylamino)-3-pyridinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0687015
• LogD (pH = 7.4): 1.2808914
• Log P: 1.2844712
• 摩尔折射率: 100.0872 cm^3
• 极化性: 37.061775 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.15
• LOG S: -2.4
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3