3-[3-(dimethylamino)propyl]-5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 487803
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)/C(=C/C)/C)CC1)CCCN(C)C
• Canonical SMILES: C/C=C(/C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCCN(C)C)Cc1ccccc1C)\C
• InChI: InChI=1S/C26H38N4O3/c1-6-19(2)23(31)29-16-12-22(13-17-29)26(18-21-11-8-7-10-20(21)3)24(32)30(25(33)27-26)15-9-14-28(4)5/h6-8,10-11,22H,9,12-18H2,1-5H3,(H,27,33)/b19-6+
• InChIKey: WVULBTRNCMDCMH-KPSZGOFPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-(2-methylbenzyl)-5-{1-[(2E)-2-methyl-2-butenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.799057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40418094
• LogD (pH = 7.4): 1.0276729
• Log P: 2.9193094
• 摩尔折射率: 132.1647 cm^3
• 极化性: 50.53545 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.42
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7