4-[(2-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 575024
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)N1CCCC1)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN4O2/c23-19-6-2-1-5-17(19)16-27-14-9-24-22(29)20(27)15-21(28)26-12-7-18(8-13-26)25-10-3-4-11-25/h1-2,5-6,18,20H,3-4,7-16H2,(H,24,29)
• InChIKey: RTHIEFCEXCXFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(2-fluorobenzyl)-3-{2-oxo-2-[4-(1-pyrrolidinyl)-1-piperidinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.452112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0528464
• LogD (pH = 7.4): -1.5571375
• Log P: 0.7805018
• 摩尔折射率: 110.7886 cm^3
• 极化性: 42.74384 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -0.95
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5