N-(1-methoxypropan-2-yl)-1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidine-4-carboxamide

• ChemBase编号: 338545
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C(=O)COc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C21H32N2O4/c1-14-6-7-15(2)20(17(14)4)27-13-19(24)23-10-8-18(9-11-23)21(25)22-16(3)12-26-5/h6-7,16,18H,8-13H2,1-5H3,(H,22,25)
• InChIKey: PHQVOJUCYQWDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidine-4-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-1-[(2,3,6-trimethylphenoxy)acetyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.262325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.333675
• LogD (pH = 7.4): 2.3336751
• Log P: 2.3336751
• 摩尔折射率: 105.9081 cm^3
• 极化性: 40.788918 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 1.82
• LOG S: -3.5
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7