1-[(2-methoxyphenyl)methyl]-6-oxo-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 386385
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)CCC)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C21H27N3O4/c1-3-6-17-11-18(28-23-17)12-22-21(26)16-9-10-20(25)24(14-16)13-15-7-4-5-8-19(15)27-2/h4-5,7-8,11,16H,3,6,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: SBVCRKWFIKOLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-6-oxo-N-[(3-propyl-5-isoxazolyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.414662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7363138
• LogD (pH = 7.4): 1.7363166
• Log P: 1.736317
• 摩尔折射率: 105.3877 cm^3
• 极化性: 40.31119 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.83
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5