N-[1-(carbamoylmethyl)piperidin-4-yl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide

• ChemBase编号: 447217
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(cc(oc1CC)C(=O)NC1CCN(CC(=O)N)CC1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NC1CCN(CC1)CC(=O)N)CC
• InChI: InChI=1S/C19H32N4O3/c1-4-16-14(12-22(5-2)6-3)11-17(26-16)19(25)21-15-7-9-23(10-8-15)13-18(20)24/h11,15H,4-10,12-13H2,1-3H3,(H2,20,24)(H,21,25)
• InChIKey: XGUZLEXXQOHKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(carbamoylmethyl)piperidin-4-yl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide
• IUPAC传统名: N-[1-(carbamoylmethyl)piperidin-4-yl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide
• 别名: N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-[(diethylamino)methyl]-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.327891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8642187
• LogD (pH = 7.4): -0.7994056
• Log P: 0.18275204
• 摩尔折射率: 103.4955 cm^3
• 极化性: 39.281746 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.59
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 9