N-methyl-5-[({[2-(piperidin-1-ylmethyl)phenyl]carbamoyl}amino)methyl]furan-2-carboxamide

• ChemBase编号: 589103
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(oc(cc1)CNC(=O)Nc1c(CN2CCCCC2)cccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-21-19(25)18-10-9-16(27-18)13-22-20(26)23-17-8-4-3-7-15(17)14-24-11-5-2-6-12-24/h3-4,7-10H,2,5-6,11-14H2,1H3,(H,21,25)(H2,22,23,26)
• InChIKey: JWLBIIHCIXUUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[({[2-(piperidin-1-ylmethyl)phenyl]carbamoyl}amino)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[({[2-(piperidin-1-ylmethyl)phenyl]carbamoyl}amino)methyl]furan-2-carboxamide
• 别名: N-methyl-5-{[({[2-(piperidin-1-ylmethyl)phenyl]amino}carbonyl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.998489
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1260747
• LogD (pH = 7.4): 0.6381312
• Log P: 1.6718868
• 摩尔折射率: 106.0352 cm^3
• 极化性: 39.336967 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: 1.32
• LOG S: -3.03
• 极化表面积: 86.61 Å^2
• 可自由旋转的化学键: 6