3-(3-methyl-3-phenylpiperidin-1-yl)propanamide

• ChemBase编号: 722643
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: C1(CN(CCC(=O)N)CCC1)(c1ccccc1)C
• Canonical SMILES: NC(=O)CCN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C15H22N2O/c1-15(13-6-3-2-4-7-13)9-5-10-17(12-15)11-8-14(16)18/h2-4,6-7H,5,8-12H2,1H3,(H2,16,18)
• InChIKey: HIGUWDNQTQIIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-3-phenylpiperidin-1-yl)propanamide
• IUPAC传统名: 3-(3-methyl-3-phenylpiperidin-1-yl)propanamide
• 别名: 3-(3-methyl-3-phenylpiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.709633
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5288014
• LogD (pH = 7.4): -0.1609785
• Log P: 1.8253667
• 摩尔折射率: 73.701 cm^3
• 极化性: 28.839228 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.5
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4