N-[(1-methylpyrrolidin-3-yl)methyl]-3-phenoxypropanamide

• ChemBase编号: 606684
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(CC(CNC(=O)CCOc2ccccc2)CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCOc1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-17-9-7-13(12-17)11-16-15(18)8-10-19-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,16,18)
• InChIKey: QFPOATFZKJGJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-phenoxypropanamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-phenoxypropanamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.845697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1953301
• LogD (pH = 7.4): -0.62783474
• Log P: 1.031699
• 摩尔折射率: 75.5934 cm^3
• 极化性: 29.584436 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6