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

• ChemBase编号: 508502
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: C1(=O)N(c2ccc(CN3CC(CO)(CCCc4ccccc4)CCC3)cc2)CCN1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C25H33N3O2/c29-20-25(13-4-8-21-6-2-1-3-7-21)14-5-16-27(19-25)18-22-9-11-23(12-10-22)28-17-15-26-24(28)30/h1-3,6-7,9-12,29H,4-5,8,13-20H2,(H,26,30)
• InChIKey: UTOBZSYFHQKVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3986541
• LogD (pH = 7.4): 2.0568156
• Log P: 3.5151033
• 摩尔折射率: 120.8684 cm^3
• 极化性: 46.810936 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.81
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8