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

• ChemBase编号: 426402
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H32N4O2/c1-20-7-10-22(11-8-20)25(31)29-14-4-5-21(19-29)9-12-24(30)28-17-15-27(16-18-28)23-6-2-3-13-26-23/h2-3,6-8,10-11,13,21H,4-5,9,12,14-19H2,1H3
• InChIKey: KYRLQOGRZOVUPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.45729
• LogD (pH = 7.4): 3.2823923
• Log P: 3.3243287
• 摩尔折射率: 123.7728 cm^3
• 极化性: 46.609196 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: 1.3
• LOG S: -4.85
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5