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

• ChemBase编号: 331646
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(C1CN(CCC1)CC)N1CCN(CC(=O)Nc2cnccc2)CC1
• Canonical SMILES: CCN1CCCC(C1)C(=O)N1CCN(CC1)CC(=O)Nc1cccnc1
• InChI: InChI=1S/C19H29N5O2/c1-2-22-8-4-5-16(14-22)19(26)24-11-9-23(10-12-24)15-18(25)21-17-6-3-7-20-13-17/h3,6-7,13,16H,2,4-5,8-12,14-15H2,1H3,(H,21,25)
• InChIKey: VTLVVVOOLHBSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethylpiperidine-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-[4-(1-ethylpiperidine-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• 别名: 2-{4-[(1-ethylpiperidin-3-yl)carbonyl]piperazin-1-yl}-N-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.199766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.495388
• LogD (pH = 7.4): -1.957093
• Log P: -0.0418626
• 摩尔折射率: 102.8353 cm^3
• 极化性: 39.217594 Å^3
• 极化表面积: 68.78 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: 1.54
• LOG S: -3.14
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5