1-(2-methoxypyridine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 369990
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)c2cc(ncc2)OC)C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCNCC1C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H21N5O3/c1-26-16-10-13(5-7-21-16)18(25)23-9-8-19-12-15(23)17(24)22-11-14-4-2-3-6-20-14/h2-7,10,15,19H,8-9,11-12H2,1H3,(H,22,24)
• InChIKey: HWQUPRXIJFYFPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(2-methoxypyridine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-(2-methoxyisonicotinoyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.978613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9404924
• LogD (pH = 7.4): -0.5172171
• Log P: -0.35063064
• 摩尔折射率: 94.7873 cm^3
• 极化性: 36.567257 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: -0.86
• LOG S: -1.07
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5