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

• ChemBase编号: 362523
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C1(=O)N(c2ccc(CN3CC(N(CCc4ccccc4)C)CCC3)cc2)CCN1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c1-26(16-13-20-6-3-2-4-7-20)23-8-5-15-27(19-23)18-21-9-11-22(12-10-21)28-17-14-25-24(28)29/h2-4,6-7,9-12,23H,5,8,13-19H2,1H3,(H,25,29)
• InChIKey: RLPASNBTCCRIKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48104635
• LogD (pH = 7.4): 0.9383803
• Log P: 3.232368
• 摩尔折射率: 118.7819 cm^3
• 极化性: 45.89007 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.88
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7