N-methyl-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidine-2-carboxamide

• ChemBase编号: 693349
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H24N2O2/c1-14-9-10-18(23-14)16-7-5-6-15(12-16)13-21-11-4-3-8-17(21)19(22)20-2/h5-7,9-10,12,17H,3-4,8,11,13H2,1-2H3,(H,20,22)
• InChIKey: OWHJTVYFLRNZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidine-2-carboxamide
• IUPAC传统名: N-methyl-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidine-2-carboxamide
• 别名: N-methyl-1-[3-(5-methyl-2-furyl)benzyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.47281
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.60783404
• LogD (pH = 7.4): 2.3100278
• Log P: 2.7787151
• 摩尔折射率: 91.9683 cm^3
• 极化性: 36.66547 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.77
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4