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

• ChemBase编号: 562570
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C19H22N4O3/c1-20-17-11-15(6-7-21-17)19(25)23-9-8-22(18(24)13-23)12-14-4-3-5-16(10-14)26-2/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,20,21)
• InChIKey: RETKMDHAZSEGQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5487895
• LogD (pH = 7.4): 0.6332718
• Log P: 0.6344712
• 摩尔折射率: 100.0872 cm^3
• 极化性: 37.06041 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: 0.47
• LOG S: -2.19
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5