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

• ChemBase编号: 568988
• 分子式: C26H40N4
• 平均质量: 408.6226
• 单一同位素质量: 408.3252973
• SMILES: c1(n(ccn1)CC)CN(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: CCn1ccnc1CN(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H40N4/c1-3-29-19-15-27-26(29)21-30(25-10-6-7-11-25)20-23-12-16-28(17-13-23)18-14-24-9-5-4-8-22(24)2/h4-5,8-9,15,19,23,25H,3,6-7,10-14,16-18,20-21H2,1-2H3
• InChIKey: LEPGVLDOZBQBLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3589972
• LogD (pH = 7.4): 1.5399921
• Log P: 4.8184876
• 摩尔折射率: 127.6189 cm^3
• 极化性: 49.45361 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -3.98
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8