N-[3-(aminomethyl)phenyl]-4-(4-methoxyphenoxymethyl)piperidine-1-carboxamide

• ChemBase编号: 582747
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCC(CC1)COc1ccc(cc1)OC)Nc1cc(CN)ccc1
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)C(=O)Nc1cccc(c1)CN
• InChI: InChI=1S/C21H27N3O3/c1-26-19-5-7-20(8-6-19)27-15-16-9-11-24(12-10-16)21(25)23-18-4-2-3-17(13-18)14-22/h2-8,13,16H,9-12,14-15,22H2,1H3,(H,23,25)
• InChIKey: AGEANVNQHCBQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(aminomethyl)phenyl]-4-(4-methoxyphenoxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(aminomethyl)phenyl]-4-(4-methoxyphenoxymethyl)piperidine-1-carboxamide
• 别名: N-[3-(aminomethyl)phenyl]-4-[(4-methoxyphenoxy)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.340167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52558434
• LogD (pH = 7.4): 0.70701784
• Log P: 2.4056718
• 摩尔折射率: 107.1299 cm^3
• 极化性: 40.973076 Å^3
• 极化表面积: 76.82 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: 2.3
• LOG S: -3.86
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6