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

• ChemBase编号: 388399
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)C)CC1)C)Cc1cscc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C22H27N3O2S/c1-16-3-5-17(6-4-16)13-24-10-7-19(8-11-24)22(2)20(26)25(21(27)23-22)14-18-9-12-28-15-18/h3-6,9,12,15,19H,7-8,10-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: ODGXKIJKAOYZQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.609201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56264
• LogD (pH = 7.4): 2.2387898
• Log P: 3.648394
• 摩尔折射率: 112.0427 cm^3
• 极化性: 43.075893 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: 3.73
• LOG S: -5.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5