1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N,4-dimethylpiperidine-4-carboxamide

• ChemBase编号: 353243
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(ccn1)CCOC)CN1CCC(C(=O)NC)(CC1)C
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)(C)C(=O)NC
• InChI: InChI=1S/C15H26N4O2/c1-15(14(20)16-2)4-7-18(8-5-15)12-13-17-6-9-19(13)10-11-21-3/h6,9H,4-5,7-8,10-12H2,1-3H3,(H,16,20)
• InChIKey: MEZJLURROBVLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N,4-dimethylpiperidine-4-carboxamide
• IUPAC传统名: 1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-N,4-dimethylpiperidine-4-carboxamide
• 别名: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N,4-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.742377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5417782
• LogD (pH = 7.4): -0.13084446
• Log P: 0.09189797
• 摩尔折射率: 82.4245 cm^3
• 极化性: 31.8662 Å^3
• 极化表面积: 59.39 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: 1
• Log P: -0.11
• LOG S: -2.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6