1-(3-hydroxyazetidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 651741
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C17H25N3O2/c1-14-3-2-4-15(11-14)19-9-7-18(8-10-19)6-5-17(22)20-12-16(21)13-20/h2-4,11,16,21H,5-10,12-13H2,1H3
• InChIKey: VYXVAHPROSAZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyazetidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-(3-hydroxyazetidin-1-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.755847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6247947
• LogD (pH = 7.4): 0.14922741
• Log P: 0.99537635
• 摩尔折射率: 87.971 cm^3
• 极化性: 33.545338 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.15
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4