methyl 2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 835283
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(N2CC(=O)N(Cc3cc(OC)ccc3)CC2)c(C(=O)OC)cccn1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1ncccc1C(=O)OC
• InChI: InChI=1S/C19H21N3O4/c1-25-15-6-3-5-14(11-15)12-21-9-10-22(13-17(21)23)18-16(19(24)26-2)7-4-8-20-18/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: NZCMHBIKNLNJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylate
• 别名: methyl 2-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]nicotinate

理论计算性质

JChem

• Acid pKa: 18.463495
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9152626
• LogD (pH = 7.4): 1.9744089
• Log P: 1.9752215
• 摩尔折射率: 97.4755 cm^3
• 极化性: 36.81415 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.79
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6