2-[3-({[1-(furan-2-ylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 573743
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(Nc1cc(CC(=O)NC)ccc1)NC1CCN(Cc2occc2)CC1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H26N4O3/c1-21-19(25)13-15-4-2-5-17(12-15)23-20(26)22-16-7-9-24(10-8-16)14-18-6-3-11-27-18/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,21,25)(H2,22,23,26)
• InChIKey: KSYZSTACTNXUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[1-(furan-2-ylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[3-({[1-(furan-2-ylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-{3-[({[1-(2-furylmethyl)piperidin-4-yl]amino}carbonyl)amino]phenyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.486782
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.448759
• LogD (pH = 7.4): 0.30865666
• Log P: 0.96709436
• 摩尔折射率: 104.9755 cm^3
• 极化性: 39.545002 Å^3
• 极化表面积: 86.61 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: 3
• Log P: 0.62
• LOG S: -2.43
• 极化表面积: 86.61 Å^2
• 可自由旋转的化学键: 6