1-cyclopentanecarbonyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 413862
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(n(ccn1)CC)CN(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-22-13-10-20-17(22)14-21(2)18(24)16-8-11-23(12-9-16)19(25)15-6-4-5-7-15/h10,13,15-16H,3-9,11-12,14H2,1-2H3
• InChIKey: AEUJXQAVYFXLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[(1-ethylimidazol-2-yl)methyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.524744
• LogD (pH = 7.4): 1.042504
• Log P: 1.0591711
• 摩尔折射率: 97.3977 cm^3
• 极化性: 37.49491 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5