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

• ChemBase编号: 489286
• 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(c2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c19-18(26)22-6-2-4-14(12-22)16(23)21-9-7-20(8-10-21)15-5-1-3-13(11-15)17(24)25/h1,3,5,11,14H,2,4,6-10,12H2,(H2,19,26)(H,24,25)
• InChIKey: VCSGXSRRUVHHLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.7608023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46839038
• LogD (pH = 7.4): -2.2440438
• Log P: 0.3487686
• 摩尔折射率: 96.5843 cm^3
• 极化性: 36.221325 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: -0.49
• LOG S: -2.72
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 3