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

• ChemBase编号: 500138
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CCC(CNC(=O)C)CC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O4/c1-15-3-5-18(6-4-15)27-14-20-19(9-12-26-20)21(25)23-10-7-17(8-11-23)13-22-16(2)24/h3-6,9,12,17H,7-8,10-11,13-14H2,1-2H3,(H,22,24)
• InChIKey: XCBWHWGHZYLOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.037635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9023331
• LogD (pH = 7.4): 1.9023333
• Log P: 1.9023333
• 摩尔折射率: 103.0813 cm^3
• 极化性: 39.13124 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6