N-[5-({4-[4-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 448854
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2sc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccc(s1)NC(=O)C)C
• InChI: InChI=1S/C20H30N4O3S/c1-13(2)6-9-20(18(26)22-19(27)23-20)15-7-10-24(11-8-15)12-16-4-5-17(28-16)21-14(3)25/h4-5,13,15H,6-12H2,1-3H3,(H,21,25)(H2,22,23,26,27)
• InChIKey: UFVPSGKSLCVZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({4-[4-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({4-[4-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-[5-({4-[4-(3-methylbutyl)-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}methyl)-2-thienyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.141649
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.15692386
• LogD (pH = 7.4): 1.6151756
• Log P: 2.4216483
• 摩尔折射率: 109.5738 cm^3
• 极化性: 42.180428 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.02
• LOG S: -4.0
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6