4-hydroxy-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-methylpiperidine-4-carboxamide

• ChemBase编号: 408616
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(C1(CCN(CC1)C)O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H26N4O2/c1-22-12-8-19(25,9-13-22)18(24)21-17(16-5-3-2-4-6-16)7-11-23-14-10-20-15-23/h2-6,10,14-15,17,25H,7-9,11-13H2,1H3,(H,21,24)
• InChIKey: DRFBARAZJTXWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-methylpiperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(imidazol-1-yl)-1-phenylpropyl]-1-methylpiperidine-4-carboxamide
• 别名: 4-hydroxy-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.661347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9192595
• LogD (pH = 7.4): -0.6874801
• Log P: 0.38221982
• 摩尔折射率: 97.6444 cm^3
• 极化性: 37.77427 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.36
• LOG S: -2.0
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6