N4-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 455533
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: C(=O)(N1CCC(C(=O)NCC(Cc2occc2)CO)CC1)N(C)C
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C17H27N3O4/c1-19(2)17(23)20-7-5-14(6-8-20)16(22)18-11-13(12-21)10-15-4-3-9-24-15/h3-4,9,13-14,21H,5-8,10-12H2,1-2H3,(H,18,22)
• InChIKey: KTQQCWZZBDHRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[3-(2-furyl)-2-(hydroxymethyl)propyl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.101425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6473928
• LogD (pH = 7.4): -0.6473924
• Log P: -0.6473924
• 摩尔折射率: 90.6452 cm^3
• 极化性: 34.634983 Å^3
• 极化表面积: 86.02 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: 2
• Log P: 0.36
• LOG S: -1.97
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6