1-[2-(dimethylamino)ethyl]-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 473527
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(Cc3occc3)CC2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NC1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C19H30N4O3/c1-21(2)9-10-23-13-15(12-18(23)24)19(25)20-16-5-7-22(8-6-16)14-17-4-3-11-26-17/h3-4,11,15-16H,5-10,12-14H2,1-2H3,(H,20,25)
• InChIKey: SKHSPXJDFAJIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[1-(2-furylmethyl)-4-piperidinyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.354673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.0262537
• LogD (pH = 7.4): -2.509985
• Log P: -0.7303774
• 摩尔折射率: 100.4331 cm^3
• 极化性: 38.84247 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.74
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 7