ethyl 4-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 851816
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C20H29N3O5/c1-3-28-20(26)22-11-9-21(10-12-22)16-5-4-8-23(14-16)19(25)15-6-7-18(27-2)17(24)13-15/h6-7,13,16,24H,3-5,8-12,14H2,1-2H3
• InChIKey: XIZZJWAYDDGJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(3-hydroxy-4-methoxybenzoyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.268508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2550315
• LogD (pH = 7.4): 1.2805248
• Log P: 1.3443238
• 摩尔折射率: 105.2977 cm^3
• 极化性: 40.403946 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.75
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5