3-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidine-4-carbonyl]piperazin-2-one

• ChemBase编号: 460601
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O4/c1-27-12-16(24)22-9-6-14(7-10-22)19(26)23-11-8-21-18(25)17(23)13-2-4-15(20)5-3-13/h2-5,14,17H,6-12H2,1H3,(H,21,25)
• InChIKey: WYGRORSGWXQZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidine-4-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidine-4-carbonyl]piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-{[1-(methoxyacetyl)piperidin-4-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.195172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24121466
• LogD (pH = 7.4): -0.24121504
• Log P: -0.24121442
• 摩尔折射率: 96.119 cm^3
• 极化性: 36.898296 Å^3
• 极化表面积: 78.95 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: -0.66
• LOG S: -2.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4