1-[(3-fluorophenyl)methyl]-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 658985
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3nc(ccc3)C)CC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C23H27FN4O2/c1-17-4-2-7-21(25-17)26-10-12-27(13-11-26)23(30)19-8-9-22(29)28(16-19)15-18-5-3-6-20(24)14-18/h2-7,14,19H,8-13,15-16H2,1H3
• InChIKey: FFTQCJUFZXPRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(3-fluorobenzyl)-5-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7107722
• LogD (pH = 7.4): 2.0158024
• Log P: 2.221267
• 摩尔折射率: 113.5828 cm^3
• 极化性: 42.81967 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.96
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4