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

• ChemBase编号: 783847
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)Cc2cscc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)Cc1cscc1
• InChI: InChI=1S/C24H28N4O4S/c29-21(14-17-8-13-33-16-17)27-10-6-18(7-11-27)24(20-5-1-2-9-25-20)22(30)28(23(31)26-24)15-19-4-3-12-32-19/h1-2,5,8-9,13,16,18-19H,3-4,6-7,10-12,14-15H2,(H,26,31)
• InChIKey: JBOWNOVGWPZOAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.544374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.695356
• LogD (pH = 7.4): 1.7013046
• Log P: 1.7016928
• 摩尔折射率: 122.3592 cm^3
• 极化性: 47.49292 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.28
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6