4-[4-(1-carbamoylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid

• ChemBase编号: 546332
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c19-18(26)22-7-1-2-14(12-22)16(23)21-10-8-20(9-11-21)15-5-3-13(4-6-15)17(24)25/h3-6,14H,1-2,7-12H2,(H2,19,26)(H,24,25)
• InChIKey: IRPXWHKLHKKUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-carbamoylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid
• IUPAC传统名: 4-[4-(1-carbamoylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid
• 别名: 4-(4-{[1-(aminocarbonyl)-3-piperidinyl]carbonyl}-1-piperazinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.7093673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5075321
• LogD (pH = 7.4): -2.2850792
• Log P: 0.3487686
• 摩尔折射率: 96.5843 cm^3
• 极化性: 36.220634 Å^3
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.9
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 3