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

• ChemBase编号: 391686
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2sc(cc2)C)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C22H31N3O4S/c1-3-10-22(20(27)25(21(28)23-22)14-17-5-4-13-29-17)16-8-11-24(12-9-16)19(26)18-7-6-15(2)30-18/h6-7,16-17H,3-5,8-14H2,1-2H3,(H,23,28)
• InChIKey: IGSQZIGDOCHDAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.267127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9310749
• LogD (pH = 7.4): 2.9310174
• Log P: 2.9310758
• 摩尔折射率: 114.9381 cm^3
• 极化性: 44.058464 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: 1.6
• LOG S: -5.77
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4