1-(4-fluorophenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 414368
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C22H27FN4O/c1-17-4-2-6-21(24-17)22(28)27-11-3-5-20(16-27)26-14-12-25(13-15-26)19-9-7-18(23)8-10-19/h2,4,6-10,20H,3,5,11-16H2,1H3
• InChIKey: HRRREPWKNZKEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.086731
• LogD (pH = 7.4): 2.6580143
• Log P: 2.9359372
• 摩尔折射率: 108.9877 cm^3
• 极化性: 41.06708 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.18
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3