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

• ChemBase编号: 573883
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(CC(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)nonc1C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C21H28N4O4/c1-15-19(24-29-23-15)12-21(27)25-10-4-6-16(14-25)8-9-20(26)22-13-17-5-3-7-18(11-17)28-2/h3,5,7,11,16H,4,6,8-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: DZOKHLGXNPFBGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.104047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1252391
• LogD (pH = 7.4): 1.1252393
• Log P: 1.1252393
• 摩尔折射率: 108.847 cm^3
• 极化性: 41.30466 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.5
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7