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

• ChemBase编号: 338146
• 分子式: C21H28ClN3O4S
• 平均质量: 453.98272
• 单一同位素质量: 453.14890507
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(ccs2)Cl)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C21H28ClN3O4S/c1-2-8-21(19(27)25(20(28)23-21)13-15-4-3-11-29-15)14-5-9-24(10-6-14)18(26)17-16(22)7-12-30-17/h7,12,14-15H,2-6,8-11,13H2,1H3,(H,23,28)
• InChIKey: OOTASTQLDXZUPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 10.651547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8892565
• LogD (pH = 7.4): 2.889019
• Log P: 2.8892596
• 摩尔折射率: 114.6866 cm^3
• 极化性: 44.259716 Å^3

Provided by Chembridge

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.82