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

• ChemBase编号: 730269
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(nc(on1)CN(CCN1CCCCC1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CCN1CCCCC1
• InChI: InChI=1S/C23H34N4O/c1-19-8-10-20(11-9-19)23(12-4-5-13-23)22-24-21(28-25-22)18-26(2)16-17-27-14-6-3-7-15-27/h8-11H,3-7,12-18H2,1-2H3
• InChIKey: DZBBINDWXFABQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8492672
• LogD (pH = 7.4): 3.5695083
• Log P: 5.0027275
• 摩尔折射率: 126.0621 cm^3
• 极化性: 44.091343 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -3.24
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7