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

• ChemBase编号: 549581
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N2CCC(C(=O)N(Cc3c(C)cccc3)CCN(C)C)CC2)ncccn1
• Canonical SMILES: CN(CCN(C(=O)C1CCN(CC1)c1ncccn1)Cc1ccccc1C)C
• InChI: InChI=1S/C22H31N5O/c1-18-7-4-5-8-20(18)17-27(16-15-25(2)3)21(28)19-9-13-26(14-10-19)22-23-11-6-12-24-22/h4-8,11-12,19H,9-10,13-17H2,1-3H3
• InChIKey: DMABXVPQRKUSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(2-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): -0.049879
• LogD (pH = 7.4): 1.7077355
• Log P: 2.8066244
• 摩尔折射率: 114.7673 cm^3
• 极化性: 43.300663 Å^3
• 极化表面积: 52.57 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: 2.6
• LOG S: -4.2
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7