N-methyl-5-({[4-(piperidin-3-yl)phenyl]formamido}methyl)furan-2-carboxamide

• ChemBase编号: 757436
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(oc(cc1)CNC(=O)c1ccc(cc1)C1CNCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C19H23N3O3/c1-20-19(24)17-9-8-16(25-17)12-22-18(23)14-6-4-13(5-7-14)15-3-2-10-21-11-15/h4-9,15,21H,2-3,10-12H2,1H3,(H,20,24)(H,22,23)
• InChIKey: HZVCRXFQYQMZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[4-(piperidin-3-yl)phenyl]formamido}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({[4-(piperidin-3-yl)phenyl]formamido}methyl)furan-2-carboxamide
• 别名: N-methyl-5-{[(4-piperidin-3-ylbenzoyl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.768807
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2087512
• LogD (pH = 7.4): -1.4972161
• Log P: 1.009618
• 摩尔折射率: 96.2332 cm^3
• 极化性: 36.078053 Å^3
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 5