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

• ChemBase编号: 319805
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(nc(on1)CN1C(CCNC(=O)C)CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H34N4O2/c1-18-8-10-20(11-9-18)24(13-4-5-14-24)23-26-22(30-27-23)17-28-16-6-3-7-21(28)12-15-25-19(2)29/h8-11,21H,3-7,12-17H2,1-2H3,(H,25,29)
• InChIKey: GURVRYCYAGOPAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.069107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6819563
• LogD (pH = 7.4): 4.061968
• Log P: 4.213983
• 摩尔折射率: 129.9722 cm^3
• 极化性: 45.608356 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.09
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7