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

• ChemBase编号: 330758
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(=O)N(c2ccc(CN3CC(N4CCOCC4)CCC3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c24-19-20-7-9-23(19)17-5-3-16(4-6-17)14-21-8-1-2-18(15-21)22-10-12-25-13-11-22/h3-6,18H,1-2,7-15H2,(H,20,24)
• InChIKey: MDSYLXJAERAZOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1518993
• LogD (pH = 7.4): -0.4641086
• Log P: 1.0007333
• 摩尔折射率: 98.4888 cm^3
• 极化性: 38.153793 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.77
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4