1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 361185
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CCCCC1)CN1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCCC1)CCc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c24-18(7-6-17-5-4-8-20-15-17)23-13-11-21(12-14-23)16-19(25)22-9-2-1-3-10-22/h4-5,8,15H,1-3,6-7,9-14,16H2
• InChIKey: WFFLCGDICAZFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 1-[2-oxo-2-(1-piperidinyl)ethyl]-4-[3-(3-pyridinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27624974
• LogD (pH = 7.4): 0.28199852
• Log P: 0.2941784
• 摩尔折射率: 97.3176 cm^3
• 极化性: 37.69871 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.34
• LOG S: -1.56
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5