5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 765570
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)Cc2cscc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)Cc1cscc1)C
• InChI: InChI=1S/C25H32N4O3S/c1-18(2)6-10-25(23(31)29(24(32)27-25)16-21-5-3-4-11-26-21)20-7-12-28(13-8-20)22(30)15-19-9-14-33-17-19/h3-5,9,11,14,17-18,20H,6-8,10,12-13,15-16H2,1-2H3,(H,27,32)
• InChIKey: NKGSQQOJGQKOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-3-(2-pyridinylmethyl)-5-[1-(3-thienylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.344033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.017127
• LogD (pH = 7.4): 3.0339437
• Log P: 3.034212
• 摩尔折射率: 126.9775 cm^3
• 极化性: 49.327957 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.03
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7