4-(4-aminopyridine-2-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 336139
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2cc(N)ccn2)C(C(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C(=O)c1nccc(c1)N
• InChI: InChI=1S/C18H20N4O3/c1-12-17(23)22(14-4-3-5-15(11-14)25-2)9-8-21(12)18(24)16-10-13(19)6-7-20-16/h3-7,10-12H,8-9H2,1-2H3,(H2,19,20)
• InChIKey: KXVWJCRQJPUTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-aminopyridine-2-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(4-aminopyridine-2-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(4-aminopyridin-2-yl)carbonyl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.300748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53779906
• LogD (pH = 7.4): 0.62516356
• Log P: 0.6264095
• 摩尔折射率: 93.5672 cm^3
• 极化性: 35.21703 Å^3
• 极化表面积: 88.76 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: 0.68
• LOG S: -2.26
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 3