N-(3-methylphenyl)-3-(1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 351073
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C1(=O)N(c2ccc(CN3CCC(CCC(=O)Nc4cc(ccc4)C)CC3)cc2)CCN1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C25H32N4O2/c1-19-3-2-4-22(17-19)27-24(30)10-7-20-11-14-28(15-12-20)18-21-5-8-23(9-6-21)29-16-13-26-25(29)31/h2-6,8-9,17,20H,7,10-16,18H2,1H3,(H,26,31)(H,27,30)
• InChIKey: BXZXIBYILJSDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-(1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-(1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-(3-methylphenyl)-3-{1-[4-(2-oxo-1-imidazolidinyl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.200467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15389109
• LogD (pH = 7.4): 1.7126119
• Log P: 3.3890288
• 摩尔折射率: 125.0605 cm^3
• 极化性: 47.38035 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.19
• LOG S: -5.81
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7