5-(2-methylpropyl)-5-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 554172
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3c(ncc2)cccc3)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C28H34N4O2S/c1-20(2)18-28(26(33)32(27(34)30-28)16-12-23-6-5-17-35-23)22-10-14-31(15-11-22)19-21-9-13-29-25-8-4-3-7-24(21)25/h3-9,13,17,20,22H,10-12,14-16,18-19H2,1-2H3,(H,30,34)
• InChIKey: DPVFNCFSNQUKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-5-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-methylpropyl)-5-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-isobutyl-5-[1-(4-quinolinylmethyl)-4-piperidinyl]-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.579464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7679223
• LogD (pH = 7.4): 3.364861
• Log P: 4.9678383
• 摩尔折射率: 139.2459 cm^3
• 极化性: 55.296227 Å^3
• 极化表面积: 65.54 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: 4.75
• LOG S: -6.27
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7