1-(5-methylpyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 390504
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2cc(cnc2)C)C(C(=O)NCc2ccncc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cncc(c1)C)NCc1ccncc1
• InChI: InChI=1S/C18H21N5O2/c1-13-8-15(11-21-9-13)18(25)23-7-6-20-12-16(23)17(24)22-10-14-2-4-19-5-3-14/h2-5,8-9,11,16,20H,6-7,10,12H2,1H3,(H,22,24)
• InChIKey: RZXWWZBMWSLHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylpyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(5-methylpyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(5-methyl-3-pyridinyl)carbonyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.647608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0516865
• LogD (pH = 7.4): -0.5236303
• Log P: -0.3554674
• 摩尔折射率: 93.574 cm^3
• 极化性: 35.788498 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -0.36
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4