methyl 4-(4-{1-[3-(dimethylamino)propyl]-4-[(2-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 400012
• 分子式: C26H38N4O5
• 平均质量: 486.60372
• 单一同位素质量: 486.28422034
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)CCC(=O)OC)CC1)CCCN(C)C
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCCN(C)C)Cc1ccccc1C
• InChI: InChI=1S/C26H38N4O5/c1-19-8-5-6-9-20(19)18-26(24(33)30(25(34)27-26)15-7-14-28(2)3)21-12-16-29(17-13-21)22(31)10-11-23(32)35-4/h5-6,8-9,21H,7,10-18H2,1-4H3,(H,27,34)
• InChIKey: FQUWKBXHZMPPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{1-[3-(dimethylamino)propyl]-4-[(2-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(4-{1-[3-(dimethylamino)propyl]-4-[(2-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-{4-[1-[3-(dimethylamino)propyl]-4-(2-methylbenzyl)-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 11.543018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9718992
• LogD (pH = 7.4): -0.5400618
• Log P: 1.3515878
• 摩尔折射率: 133.1488 cm^3
• 极化性: 51.572964 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.74
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 9