3-(1-cyclopropanecarbonylpiperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 756593
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)C2CC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C21H30N4O2/c26-20(24-14-12-23(13-15-24)19-5-1-2-10-22-19)9-6-17-4-3-11-25(16-17)21(27)18-7-8-18/h1-2,5,10,17-18H,3-4,6-9,11-16H2
• InChIKey: HSJNAEJREHAORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopropanecarbonylpiperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-cyclopropanecarbonylpiperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(cyclopropylcarbonyl)piperidin-3-yl]propanoyl}-4-pyridin-2-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8694901
• LogD (pH = 7.4): 1.6945927
• Log P: 1.736529
• 摩尔折射率: 105.4603 cm^3
• 极化性: 40.271343 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: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.76
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5