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

• ChemBase编号: 437423
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(=O)c2ncccc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H25FN4O/c22-17-6-8-18(9-7-17)24-12-14-25(15-13-24)19-4-3-11-26(16-19)21(27)20-5-1-2-10-23-20/h1-2,5-10,19H,3-4,11-16H2
• InChIKey: QKNLPTOFEMBLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(pyridine-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(pyridine-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-[1-(2-pyridinylcarbonyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9704777
• LogD (pH = 7.4): 2.5339608
• Log P: 2.8045669
• 摩尔折射率: 104.3962 cm^3
• 极化性: 39.303757 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: 1.74
• LOG S: -3.79
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3