1-cyclopentyl-N-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 345252
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(CC(C(=O)NC(c2ccc(cc2)OC)(C)C)CCC1=O)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)C1CCC(=O)N(C1)C1CCCC1)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2,16-9-11-18(26-3)12-10-16)22-20(25)15-8-13-19(24)23(14-15)17-6-4-5-7-17/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,22,25)
• InChIKey: ZOWUCRSOUDDASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(4-methoxyphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[1-(4-methoxyphenyl)-1-methylethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.227719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5026758
• LogD (pH = 7.4): 2.5026762
• Log P: 2.5026762
• 摩尔折射率: 101.1064 cm^3
• 极化性: 39.583317 Å^3
• 极化表面积: 58.64 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: 2.97
• LOG S: -4.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4