ethyl 1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}piperidine-2-carboxylate

• ChemBase编号: 778410
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C(C(=O)OCC)CCCC1)CCC(=O)NCc1occc1
• Canonical SMILES: CCOC(=O)C1CCCCN1CCC(=O)NCc1ccco1
• InChI: InChI=1S/C16H24N2O4/c1-2-21-16(20)14-7-3-4-9-18(14)10-8-15(19)17-12-13-6-5-11-22-13/h5-6,11,14H,2-4,7-10,12H2,1H3,(H,17,19)
• InChIKey: LPEOWIOGNQKRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}piperidine-2-carboxylate
• 别名: ethyl 1-{3-[(2-furylmethyl)amino]-3-oxopropyl}piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.831116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4843135
• LogD (pH = 7.4): 0.96313375
• Log P: 1.1496265
• 摩尔折射率: 81.9841 cm^3
• 极化性: 32.094666 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.43
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8