3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 574940
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H32N4O2/c28-22(26-16-14-25(15-17-26)21-9-3-4-12-24-21)11-10-19-6-5-13-27(18-19)23(29)20-7-1-2-8-20/h3-4,7,9,12,19H,1-2,5-6,8,10-11,13-18H2
• InChIKey: VBWJVUYGYOEDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(1-cyclopenten-1-ylcarbonyl)-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): 1.6090133
• LogD (pH = 7.4): 2.4341178
• Log P: 2.476054
• 摩尔折射率: 115.5382 cm^3
• 极化性: 43.70802 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: 1.27
• LOG S: -4.88
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5