3-(4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

• ChemBase编号: 759589
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: N1(CC(CC1)CN)Cc1ccc(C#CCO)cc1
• Canonical SMILES: NCC1CCN(C1)Cc1ccc(cc1)C#CCO
• InChI: InChI=1S/C15H20N2O/c16-10-15-7-8-17(12-15)11-14-5-3-13(4-6-14)2-1-9-18/h3-6,15,18H,7-12,16H2
• InChIKey: YTPOCVBRWFXPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol
• 别名: 3-(4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.1180525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.9016957
• LogD (pH = 7.4): -2.7236078
• Log P: 0.8899034
• 摩尔折射率: 72.5485 cm^3
• 极化性: 28.751818 Å^3
• 极化表面积: 49.49 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: 1.31
• LOG S: -1.09
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 5