{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 326234
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: n1c(c[nH]c1CC1CCCC1)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)CC1CCCC1)CC1CCOCC1
• InChI: InChI=1S/C17H29N3O/c1-20(12-15-6-8-21-9-7-15)13-16-11-18-17(19-16)10-14-4-2-3-5-14/h11,14-15H,2-10,12-13H2,1H3,(H,18,19)
• InChIKey: LUCZCBJEVOOWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.2594185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43081176
• LogD (pH = 7.4): 1.2448866
• Log P: 2.280031
• 摩尔折射率: 85.9438 cm^3
• 极化性: 33.60545 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -1.9
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6