2-[4-(1-acetylpiperidine-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide

• ChemBase编号: 755757
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCN(CC(=O)Nc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCN(CC1)C(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C19H27N5O3/c1-15(25)24-7-3-4-16(13-24)19(27)23-10-8-22(9-11-23)14-18(26)21-17-5-2-6-20-12-17/h2,5-6,12,16H,3-4,7-11,13-14H2,1H3,(H,21,26)
• InChIKey: RAVJABZORSCMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-acetylpiperidine-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-[4-(1-acetylpiperidine-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• 别名: 2-{4-[(1-acetyl-3-piperidinyl)carbonyl]-1-piperazinyl}-N-3-pyridinylacetamide

理论计算性质

JChem

• Acid pKa: 12.199194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2943132
• LogD (pH = 7.4): -1.1735271
• Log P: -1.1717762
• 摩尔折射率: 102.3579 cm^3
• 极化性: 38.93067 Å^3
• 极化表面积: 85.85 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: 1
• Log P: 0.42
• LOG S: -2.28
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4