5-[1-(3-fluorobenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 391760
• 分子式: C23H30FN3O4
• 平均质量: 431.5004032
• 单一同位素质量: 431.22203468
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(F)ccc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H30FN3O4/c1-2-10-23(21(29)27(22(30)25-23)15-19-7-4-13-31-19)17-8-11-26(12-9-17)20(28)16-5-3-6-18(24)14-16/h3,5-6,14,17,19H,2,4,7-13,15H2,1H3,(H,25,30)
• InChIKey: XHIVVLNTZSVKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-fluorobenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-fluorobenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(3-fluorobenzoyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.071237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5150342
• LogD (pH = 7.4): 2.5149438
• Log P: 2.5150354
• 摩尔折射率: 113.2083 cm^3
• 极化性: 43.295803 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.63
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4