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

• ChemBase编号: 405612
• 分子式: C25H34N4O2S
• 平均质量: 454.62806
• 单一同位素质量: 454.24024735
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(N(CC)CC)cc2)CC1)C)Cc1cscc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1)CC
• InChI: InChI=1S/C25H34N4O2S/c1-4-28(5-2)22-8-6-19(7-9-22)16-27-13-10-21(11-14-27)25(3)23(30)29(24(31)26-25)17-20-12-15-32-18-20/h6-9,12,15,18,21H,4-5,10-11,13-14,16-17H2,1-3H3,(H,26,31)
• InChIKey: WHGDSOWQJOCALQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.609671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7538172
• LogD (pH = 7.4): 2.5293822
• Log P: 3.9566326
• 摩尔折射率: 130.9273 cm^3
• 极化性: 49.815857 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.03
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5