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

• ChemBase编号: 781946
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC2CN(CCC2)CCOC)CCN(c2ncccc2)CC1
• Canonical SMILES: COCCN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H32N4O2/c1-26-16-15-22-10-4-5-18(17-22)7-8-20(25)24-13-11-23(12-14-24)19-6-2-3-9-21-19/h2-3,6,9,18H,4-5,7-8,10-17H2,1H3
• InChIKey: PQQTTXWIPYTNPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3796248
• LogD (pH = 7.4): 0.043904778
• Log P: 1.6828629
• 摩尔折射率: 104.8334 cm^3
• 极化性: 40.162617 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7