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

• ChemBase编号: 635084
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H32N4O2/c1-2-21-8-11-23(12-9-21)26(32)30-15-5-6-22(20-30)10-13-25(31)29-18-16-28(17-19-29)24-7-3-4-14-27-24/h2-4,7-9,11-12,14,22H,1,5-6,10,13,15-20H2
• InChIKey: ZRVPBAXWJAVJLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6805706
• LogD (pH = 7.4): 3.5056732
• Log P: 3.5476093
• 摩尔折射率: 128.4179 cm^3
• 极化性: 48.359608 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.99
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6