3-{1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 381655
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CC(CCC(=O)N)CCC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O4/c1-15-4-7-17(8-5-15)27-14-19-18(10-12-26-19)21(25)23-11-2-3-16(13-23)6-9-20(22)24/h4-5,7-8,10,12,16H,2-3,6,9,11,13-14H2,1H3,(H2,22,24)
• InChIKey: XUSLDKCDTQRAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-yl}propanamide
• 别名: 3-(1-{2-[(4-methylphenoxy)methyl]-3-furoyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.465733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.389
• LogD (pH = 7.4): 2.389
• Log P: 2.389
• 摩尔折射率: 102.7409 cm^3
• 极化性: 39.13124 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7