1-[4-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)phenyl]imidazolidin-2-one

• ChemBase编号: 612428
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(=O)N(c2ccc(CN3C(CCc4cc(O)ccc4)CCCC3)cc2)CCN1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C23H29N3O2/c27-22-6-3-4-18(16-22)7-10-20-5-1-2-14-25(20)17-19-8-11-21(12-9-19)26-15-13-24-23(26)28/h3-4,6,8-9,11-12,16,20,27H,1-2,5,7,10,13-15,17H2,(H,24,28)
• InChIKey: DERQALRWFPISKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)phenyl]imidazolidin-2-one
• 别名: 1-[4-({2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}methyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 10.219732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39954466
• LogD (pH = 7.4): 1.63577
• Log P: 3.410724
• 摩尔折射率: 111.9457 cm^3
• 极化性: 43.107033 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.78
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6