1-[(3-methoxyphenyl)methyl]-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide

• ChemBase编号: 554115
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(NC(=O)C2CN(C(=O)CC2)Cc2cc(OC)ccc2)(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-28-20-9-5-6-17(14-20)15-25-16-18(10-11-21(25)26)22(27)24-23(12-13-23)19-7-3-2-4-8-19/h2-9,14,18H,10-13,15-16H2,1H3,(H,24,27)
• InChIKey: SGFPGWPAYJQUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-6-oxo-N-(1-phenylcyclopropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.65656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5646288
• LogD (pH = 7.4): 2.5646288
• Log P: 2.564629
• 摩尔折射率: 107.3496 cm^3
• 极化性: 41.807484 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5