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

• ChemBase编号: 316746
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)C)C)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H29N3O2S/c1-16-4-5-18(12-17(16)2)13-25-9-6-20(7-10-25)23(3)21(27)26(22(28)24-23)14-19-8-11-29-15-19/h4-5,8,11-12,15,20H,6-7,9-10,13-14H2,1-3H3,(H,24,28)
• InChIKey: RLZCOEORTJMDIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.544197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0194385
• LogD (pH = 7.4): 2.6602747
• Log P: 4.1618156
• 摩尔折射率: 117.0839 cm^3
• 极化性: 44.839134 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5