4-{1-[1-(2-methoxyacetyl)piperidine-4-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 667184
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H28N2O5/c1-28-14-19(24)22-11-8-16(9-12-22)20(25)23-10-2-3-18(13-23)15-4-6-17(7-5-15)21(26)27/h4-7,16,18H,2-3,8-14H2,1H3,(H,26,27)
• InChIKey: MFTPOIPMZSXROZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.0672774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48183772
• LogD (pH = 7.4): -2.1560433
• Log P: 0.9631883
• 摩尔折射率: 104.675 cm^3
• 极化性: 40.13054 Å^3
• 极化表面积: 87.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.58
• 极化表面积: 87.15 Å^2