N-(3-methoxyphenyl)-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 578349
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(CC(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)nonc1C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C20H26N4O4/c1-14-18(23-28-22-14)13-20(26)24-10-8-15(9-11-24)6-7-19(25)21-16-4-3-5-17(12-16)27-2/h3-5,12,15H,6-11,13H2,1-2H3,(H,21,25)
• InChIKey: VCZGKMJNZIINMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-(3-methoxyphenyl)-3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3403808
• LogD (pH = 7.4): 1.3403807
• Log P: 1.3403808
• 摩尔折射率: 105.8698 cm^3
• 极化性: 39.46361 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.81
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6