N-ethyl-2-(4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}piperazin-1-yl)acetamide

• ChemBase编号: 440170
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2CCN(CC(=O)NCC)CC2)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc(o1)CN1CCC(CC1)C
• InChI: InChI=1S/C20H32N4O3/c1-3-21-19(25)15-23-10-12-24(13-11-23)20(26)18-5-4-17(27-18)14-22-8-6-16(2)7-9-22/h4-5,16H,3,6-15H2,1-2H3,(H,21,25)
• InChIKey: DVODVQMAYPIPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-(4-{5-[(4-methyl-1-piperidinyl)methyl]-2-furoyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.767157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1686068
• LogD (pH = 7.4): -0.24039195
• Log P: 0.4289123
• 摩尔折射率: 106.0337 cm^3
• 极化性: 40.47248 Å^3
• 极化表面积: 69.03 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.31
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 6