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

• ChemBase编号: 338249
• 分子式: C25H38N4
• 平均质量: 394.59602
• 单一同位素质量: 394.30964724
• SMILES: n1c(c[nH]c1C)CN(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C1CCCC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C25H38N4/c1-20-7-3-4-8-23(20)13-16-28-14-11-22(12-15-28)18-29(25-9-5-6-10-25)19-24-17-26-21(2)27-24/h3-4,7-8,17,22,25H,5-6,9-16,18-19H2,1-2H3,(H,26,27)
• InChIKey: GVJJPMVIJNVDJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.122365
• LogD (pH = 7.4): 0.60556895
• Log P: 4.369374
• 摩尔折射率: 122.5651 cm^3
• 极化性: 47.610535 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: 4.6
• LOG S: -4.5
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8