N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methyl-2-phenylfuran-3-carboxamide

• ChemBase编号: 819111
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C20H26N2O3/c1-15-13-18(19(25-15)16-7-3-2-4-8-16)20(24)21-10-12-22-11-6-5-9-17(22)14-23/h2-4,7-8,13,17,23H,5-6,9-12,14H2,1H3,(H,21,24)
• InChIKey: BDUCMJODUNKJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methyl-2-phenylfuran-3-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methyl-2-phenylfuran-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methyl-2-phenyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.774941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36441693
• LogD (pH = 7.4): 1.4074689
• Log P: 2.1932712
• 摩尔折射率: 98.8335 cm^3
• 极化性: 38.90068 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 2.85
• LOG S: -4.13
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6