3-{1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 466409
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H31FN4O2/c26-22-7-3-5-21(17-22)18-25(32)30-12-4-6-20(19-30)9-10-24(31)29-15-13-28(14-16-29)23-8-1-2-11-27-23/h1-3,5,7-8,11,17,20H,4,6,9-10,12-16,18-19H2
• InChIKey: MNIAFHSDNFBXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(3-fluorophenyl)acetyl]-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): 2.066736
• LogD (pH = 7.4): 2.8918383
• Log P: 2.9337745
• 摩尔折射率: 122.9994 cm^3
• 极化性: 46.569096 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: 2.87
• LOG S: -5.2
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6