5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 418772
• 分子式: C23H35N3O2S
• 平均质量: 417.6079
• 单一同位素质量: 417.24499838
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CC(CCC=C(C)C)C)C)Cc1cscc1
• Canonical SMILES: CC(CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1)CCC=C(C)C
• InChI: InChI=1S/C23H35N3O2S/c1-17(2)6-5-7-18(3)14-25-11-8-20(9-12-25)23(4)21(27)26(22(28)24-23)15-19-10-13-29-16-19/h6,10,13,16,18,20H,5,7-9,11-12,14-15H2,1-4H3,(H,24,28)
• InChIKey: GLEJYVCCZFESKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.709588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87834114
• LogD (pH = 7.4): 1.9535714
• Log P: 4.2076607
• 摩尔折射率: 119.9357 cm^3
• 极化性: 46.20937 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8