3-(4-fluorophenyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-one

• ChemBase编号: 678588
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H25FN4O/c22-17-6-4-16(5-7-17)20-21(27)24-11-14-26(20)19-8-12-25(13-9-19)15-18-3-1-2-10-23-18/h1-7,10,19-20H,8-9,11-15H2,(H,24,27)
• InChIKey: KDHUNAUVOLMVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.305903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6674156
• LogD (pH = 7.4): 1.1054924
• Log P: 1.6075714
• 摩尔折射率: 102.7815 cm^3
• 极化性: 39.887535 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.23
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4