N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 827502
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(N2CCC(C(=O)N(Cc3ccc(cc3)C)CCOC)CC2)ncccn1
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)c1ncccn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-17-4-6-18(7-5-17)16-25(14-15-27-2)20(26)19-8-12-24(13-9-19)21-22-10-3-11-23-21/h3-7,10-11,19H,8-9,12-16H2,1-2H3
• InChIKey: OTQRDZQEUDGRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• 别名: N-(2-methoxyethyl)-N-(4-methylbenzyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7387536
• LogD (pH = 7.4): 2.740976
• Log P: 2.7410045
• 摩尔折射率: 107.7917 cm^3
• 极化性: 40.621532 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7