1-[(4-fluorophenyl)methyl]-4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-2-one

• ChemBase编号: 562609
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)CN(C(=O)CCC2N(C)CCCC2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c1-22-11-3-2-4-18(22)9-10-19(25)24-13-12-23(20(26)15-24)14-16-5-7-17(21)8-6-16/h5-8,18H,2-4,9-15H2,1H3
• InChIKey: JXAKZLOPLGWXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-[3-(1-methyl-2-piperidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416964
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7971755
• LogD (pH = 7.4): -0.43269134
• Log P: 1.5584123
• 摩尔折射率: 99.5151 cm^3
• 极化性: 38.26292 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5