5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 493470
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2c(cc(cc2)C)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C27H34N4O3/c1-19-8-9-21(20(2)16-19)17-30-13-10-22(11-14-30)27(24-7-3-4-12-28-24)25(32)31(26(33)29-27)18-23-6-5-15-34-23/h3-4,7-9,12,16,22-23H,5-6,10-11,13-15,17-18H2,1-2H3,(H,29,33)
• InChIKey: MUEMHGRYDQTYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,4-dimethylbenzyl)-4-piperidinyl]-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• 极化性: 50.77842 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.837117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5180256
• LogD (pH = 7.4): 2.1956675
• Log P: 3.6113327
• 摩尔折射率: 130.9553 cm^3

Provided by Chembridge

• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.4