5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 615104
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2sc(cc2)C)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)Cc1ccc(s1)C)c1ccccn1
• InChI: InChI=1S/C24H30N4O3S/c1-17-7-8-20(32-17)16-27-12-9-18(10-13-27)24(21-6-2-3-11-25-21)22(29)28(23(30)26-24)15-19-5-4-14-31-19/h2-3,6-8,11,18-19H,4-5,9-10,12-16H2,1H3,(H,26,30)
• InChIKey: AJUHASHCVYPMJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.634676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.108379446
• LogD (pH = 7.4): 1.8146873
• Log P: 3.0275283
• 摩尔折射率: 122.8191 cm^3
• 极化性: 47.688545 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.14
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6