N-ethyl-2-{4-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperazin-1-yl}acetamide

• ChemBase编号: 516823
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C19H29N5O2/c1-2-20-18(25)15-22-10-12-23(13-11-22)19(26)16-6-5-9-24(14-16)17-7-3-4-8-21-17/h3-4,7-8,16H,2,5-6,9-15H2,1H3,(H,20,25)
• InChIKey: UWKIKGAXVOWHBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.554552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.794432
• LogD (pH = 7.4): 0.37599158
• Log P: 0.4261467
• 摩尔折射率: 102.0889 cm^3
• 极化性: 38.84671 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.69
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5