ethyl 4-(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 793499
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(oc(cc1)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1)C(=O)NC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C19H30N4O4/c1-3-26-19(25)23-11-9-22(10-12-23)15-5-4-8-21(13-15)14-16-6-7-17(27-16)18(24)20-2/h6-7,15H,3-5,8-14H2,1-2H3,(H,20,24)
• InChIKey: QYBYCEVNHAYPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-[1-({5-[(methylamino)carbonyl]-2-furyl}methyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.807002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9490294
• LogD (pH = 7.4): -0.17908193
• Log P: 0.5035288
• 摩尔折射率: 102.768 cm^3
• 极化性: 39.354507 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -3.0
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6