3-hydroxy-1-(3-phenylpropyl)-3-{[(prop-2-en-1-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 438386
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(=O)C(O)(CNCC=C)CCCN1CCCc1ccccc1
• Canonical SMILES: C=CCNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-2-12-19-15-18(22)11-7-14-20(17(18)21)13-6-10-16-8-4-3-5-9-16/h2-5,8-9,19,22H,1,6-7,10-15H2
• InChIKey: NKKBACNFGUVIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-phenylpropyl)-3-{[(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(3-phenylpropyl)-3-[(prop-2-en-1-ylamino)methyl]piperidin-2-one
• 别名: 3-[(allylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.76718855
• LogD (pH = 7.4): 0.86143434
• Log P: 2.1180768
• 摩尔折射率: 89.0682 cm^3
• 极化性: 34.81562 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.09
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8