1-cyclopentanecarbonyl-N-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 596793
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(Cc2ccc(cc2)C)CCO)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H32N2O3/c1-17-6-8-18(9-7-17)16-24(14-15-25)22(27)20-10-12-23(13-11-20)21(26)19-4-2-3-5-19/h6-9,19-20,25H,2-5,10-16H2,1H3
• InChIKey: SHGNIKDEHNTNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-(2-hydroxyethyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(2-hydroxyethyl)-N-(4-methylbenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3473089
• LogD (pH = 7.4): 2.34731
• Log P: 2.34731
• 摩尔折射率: 106.8041 cm^3
• 极化性: 41.29232 Å^3
• 极化表面积: 60.85 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: 2.81
• LOG S: -4.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6