N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanamine

• ChemBase编号: 562139
• 分子式: C25H38N4
• 平均质量: 394.59602
• 单一同位素质量: 394.30964724
• SMILES: c1(c(nc[nH]1)C)CN(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C1CCCC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C25H38N4/c1-20-7-3-4-8-23(20)13-16-28-14-11-22(12-15-28)17-29(24-9-5-6-10-24)18-25-21(2)26-19-27-25/h3-4,7-8,19,22,24H,5-6,9-18H2,1-2H3,(H,26,27)
• InChIKey: QMSLIRPUHRLZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanamine
• IUPAC传统名: N-[(5-methyl-3H-imidazol-4-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanamine
• 别名: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)cyclopentanamine

理论计算性质

JChem

• Acid pKa: 14.055475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.640179
• LogD (pH = 7.4): 0.06874478
• Log P: 4.2162085
• 摩尔折射率: 123.1156 cm^3
• 极化性: 47.612106 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -3.87
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8