N-(4-butylphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 830492
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-2-3-4-17-5-7-18(8-6-17)21-20(24)23-11-9-19(10-12-23)22-13-15-25-16-14-22/h5-8,19H,2-4,9-16H2,1H3,(H,21,24)
• InChIKey: MBXKAHDPUWHFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butylphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-butylphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(4-butylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7527075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1018579
• LogD (pH = 7.4): 2.687703
• Log P: 2.9801958
• 摩尔折射率: 102.7609 cm^3
• 极化性: 39.124187 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5