methyl 6-[(2-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]pyridine-2-carboxylate

• ChemBase编号: 791348
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(C(=O)NCC1)(CC)C)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCNC(=O)C1(C)CC
• InChI: InChI=1S/C15H21N3O3/c1-4-15(2)14(20)16-8-9-18(15)10-11-6-5-7-12(17-11)13(19)21-3/h5-7H,4,8-10H2,1-3H3,(H,16,20)
• InChIKey: NXFSQGJESVFTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(2-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]pyridine-2-carboxylate
• 别名: methyl 6-[(2-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.513218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0624557
• LogD (pH = 7.4): 1.2127162
• Log P: 1.2150136
• 摩尔折射率: 78.1406 cm^3
• 极化性: 30.61238 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.32
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5