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

• ChemBase编号: 394285
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(=O)N(c2ccc(CN3CCC(CC3)OCc3ccccc3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22-23-12-15-25(22)20-8-6-18(7-9-20)16-24-13-10-21(11-14-24)27-17-19-4-2-1-3-5-19/h1-9,21H,10-17H2,(H,23,26)
• InChIKey: ZJUVAXVZXFCNOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58195525
• LogD (pH = 7.4): 1.1325132
• Log P: 2.4206839
• 摩尔折射率: 107.2721 cm^3
• 极化性: 41.425755 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.25
• LOG S: -3.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6