4-benzyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 537191
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C23H28N4O3/c28-22(26-12-8-19(9-13-26)30-20-7-4-10-24-16-20)15-21-23(29)25-11-14-27(21)17-18-5-2-1-3-6-18/h1-7,10,16,19,21H,8-9,11-15,17H2,(H,25,29)
• InChIKey: CUZMTGBKQBQVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-benzyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 4-benzyl-3-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.088654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5236627
• LogD (pH = 7.4): 0.58010054
• Log P: 0.63973504
• 摩尔折射率: 113.4074 cm^3
• 极化性: 44.287262 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.38
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6