3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 845254
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(=O)C(O)(CNCc2oc(cc2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-17-10-11-19(26-17)15-22-16-21(25)12-6-14-23(20(21)24)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,22,25H,5-6,9,12-16H2,1H3
• InChIKey: KXOQOWSBQUPFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(5-methyl-2-furyl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30554304
• LogD (pH = 7.4): 1.9640487
• Log P: 2.371108
• 摩尔折射率: 102.0587 cm^3
• 极化性: 39.589233 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 8