4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}-1-(2-methylpropyl)piperidine

• ChemBase编号: 577736
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: c1(n(ccn1)CC)CN1CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(C1)C1CCN(CC1)CC(C)C
• InChI: InChI=1S/C19H34N4/c1-4-23-12-8-20-19(23)15-22-11-7-18(14-22)17-5-9-21(10-6-17)13-16(2)3/h8,12,16-18H,4-7,9-11,13-15H2,1-3H3
• InChIKey: MBTKBTHYINNRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-{1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl}-1-(2-methylpropyl)piperidine
• 别名: 4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}-1-isobutylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3145075
• LogD (pH = 7.4): -0.79663604
• Log P: 2.439588
• 摩尔折射率: 97.9591 cm^3
• 极化性: 38.139923 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.55
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4