N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 499930
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(nonc1C)CNC1CCN(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1nonc1C
• InChI: InChI=1S/C26H33N5O3/c1-19-24(30-34-29-19)18-28-22-12-15-31(16-13-22)23-9-7-20(8-10-23)17-26(32)27-14-11-21-5-3-4-6-25(21)33-2/h3-10,22,28H,11-18H2,1-2H3,(H,27,32)
• InChIKey: SOZGNQHFXDTEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14907604
• LogD (pH = 7.4): 1.5805357
• Log P: 2.161153
• 摩尔折射率: 133.5528 cm^3
• 极化性: 50.468044 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.49
• LOG S: -5.21
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 9