4-[(2-tert-butyl-1H-imidazol-1-yl)methyl]-1-cyclopentylpiperidine

• ChemBase编号: 438146
• 分子式: C18H31N3
• 平均质量: 289.45884
• 单一同位素质量: 289.25179801
• SMILES: n1(c(ncc1)C(C)(C)C)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(c1nccn1CC1CCN(CC1)C1CCCC1)(C)C
• InChI: InChI=1S/C18H31N3/c1-18(2,3)17-19-10-13-21(17)14-15-8-11-20(12-9-15)16-6-4-5-7-16/h10,13,15-16H,4-9,11-12,14H2,1-3H3
• InChIKey: XMVVEUNAPPPVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-tert-butyl-1H-imidazol-1-yl)methyl]-1-cyclopentylpiperidine
• IUPAC传统名: 4-[(2-tert-butylimidazol-1-yl)methyl]-1-cyclopentylpiperidine
• 别名: 4-[(2-tert-butyl-1H-imidazol-1-yl)methyl]-1-cyclopentylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.49418113
• LogD (pH = 7.4): 1.0431359
• Log P: 3.8431618
• 摩尔折射率: 88.7349 cm^3
• 极化性: 34.6934 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.26
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4