N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 451255
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(Cc2occc2)CC(CNC(=O)CN2CCCC2)CCC1
• Canonical SMILES: O=C(CN1CCCC1)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H27N3O2/c21-17(14-19-7-1-2-8-19)18-11-15-5-3-9-20(12-15)13-16-6-4-10-22-16/h4,6,10,15H,1-3,5,7-9,11-14H2,(H,18,21)
• InChIKey: FLNPPDJBALQVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.360902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2543044
• LogD (pH = 7.4): -0.7527377
• Log P: 0.80436707
• 摩尔折射率: 87.5064 cm^3
• 极化性: 33.933647 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: 1.56
• LOG S: -2.76
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6