5-(3-methylbutyl)-5-(piperidin-4-yl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 737898
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)Cc1sccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1cccs1)C1CCNCC1)C
• InChI: InChI=1S/C18H27N3O2S/c1-13(2)5-8-18(14-6-9-19-10-7-14)16(22)21(17(23)20-18)12-15-4-3-11-24-15/h3-4,11,13-14,19H,5-10,12H2,1-2H3,(H,20,23)
• InChIKey: GYVZNWVUMDHQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-(piperidin-4-yl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-(piperidin-4-yl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-piperidin-4-yl-3-(2-thienylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.662242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3625502
• LogD (pH = 7.4): 0.30739152
• Log P: 2.7187116
• 摩尔折射率: 95.1529 cm^3
• 极化性: 37.26036 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6