5-ethyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 790077
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(cc(oc1CC)C(=O)NCC1CN(CCC1)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C19H31N3O2/c1-3-17-16(14-22-9-4-5-10-22)11-18(24-17)19(23)20-12-15-7-6-8-21(2)13-15/h11,15H,3-10,12-14H2,1-2H3,(H,20,23)
• InChIKey: NVDRMPXSRKDHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[(1-methylpiperidin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.249793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9797912
• LogD (pH = 7.4): -0.5427537
• Log P: 1.7060504
• 摩尔折射率: 98.3517 cm^3
• 极化性: 37.32791 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.26
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6