3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 693406
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H25N5O2/c1-13-11-19-5-4-15(13)20-7-9-21(10-8-20)16(23)14-3-2-6-22(12-14)17(18)24/h4-5,11,14H,2-3,6-10,12H2,1H3,(H2,18,24)
• InChIKey: ZNCWAJBYWONPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(3-methyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.807046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9975099
• LogD (pH = 7.4): -0.93590045
• Log P: -0.013065358
• 摩尔折射率: 92.2124 cm^3
• 极化性: 34.71158 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.25
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2