1-{3-[({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]propyl}pyrrolidin-2-one

• ChemBase编号: 714729
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CCC1)CCCNCc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCCN1CCCC1=O
• InChI: InChI=1S/C22H35N3O3/c26-20(17-24-12-2-1-3-13-24)18-28-21-9-7-19(8-10-21)16-23-11-5-15-25-14-4-6-22(25)27/h7-10,20,23,26H,1-6,11-18H2
• InChIKey: WRBGVFILZKLFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]propyl}pyrrolidin-2-one
• 别名: 1-[3-({4-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}amino)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.079142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1371126
• LogD (pH = 7.4): -2.4252415
• Log P: 1.1451007
• 摩尔折射率: 111.9438 cm^3
• 极化性: 43.888885 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -1.6
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 11