2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-N-methyl-2-phenylacetamide

• ChemBase编号: 603614
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C(C(=O)NC)c1ccccc1
• Canonical SMILES: CNC(=O)C(c1ccccc1)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-22-20(26)18(15-7-3-2-4-8-15)23-19(25)16-11-13-24(14-12-16)21(27)17-9-5-6-10-17/h2-4,7-8,16-18H,5-6,9-14H2,1H3,(H,22,26)(H,23,25)
• InChIKey: CUUQJXXRCIDUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-N-methyl-2-phenylacetamide
• IUPAC传统名: 2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-N-methyl-2-phenylacetamide
• 别名: 1-(cyclopentylcarbonyl)-N-[2-(methylamino)-2-oxo-1-phenylethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.4170475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4069867
• LogD (pH = 7.4): 1.4069839
• Log P: 1.4069877
• 摩尔折射率: 103.1227 cm^3
• 极化性: 40.12343 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5