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

• ChemBase编号: 318826
• 分子式: C27H40N4O3
• 平均质量: 468.6315
• 单一同位素质量: 468.31004116
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)/C=C/C(C)C)C
• InChI: InChI=1S/C27H40N4O3/c1-20(2)11-12-24(32)30-17-13-23(14-18-30)27(19-22-10-7-6-9-21(22)3)25(33)31(26(34)28-27)16-8-15-29(4)5/h6-7,9-12,20,23H,8,13-19H2,1-5H3,(H,28,34)/b12-11+
• InChIKey: FMEGCDLEDLHCHD-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.620892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.068142295
• LogD (pH = 7.4): 1.3637019
• Log P: 3.2553468
• 摩尔折射率: 136.9572 cm^3
• 极化性: 52.376736 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.47
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7