5-[(dimethylamino)methyl]-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 699377
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(oc(cc1)CN(C)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-23(2)15-17-8-9-19(26-17)20(25)22-14-18(16-7-6-10-21-13-16)24-11-4-3-5-12-24/h6-10,13,18H,3-5,11-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: GRENBXUZAFPRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.890381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4709923
• LogD (pH = 7.4): 0.7463677
• Log P: 1.4047852
• 摩尔折射率: 103.1312 cm^3
• 极化性: 39.45945 Å^3
• 极化表面积: 61.61 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: 0.6
• LOG S: -1.01
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7