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

• ChemBase编号: 392002
• 分子式: C28H32N4O2S
• 平均质量: 488.64428
• 单一同位素质量: 488.22459728
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc(cc2)C)CC1)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCc1ccccn1
• InChI: InChI=1S/C28H32N4O2S/c1-21-10-11-25(35-21)20-31-16-12-23(13-17-31)28(19-22-7-3-2-4-8-22)26(33)32(27(34)30-28)18-14-24-9-5-6-15-29-24/h2-11,15,23H,12-14,16-20H2,1H3,(H,30,34)
• InChIKey: OMOQZDLJXWGLDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.351395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4730239
• LogD (pH = 7.4): 3.1491597
• Log P: 4.6704116
• 摩尔折射率: 138.4812 cm^3
• 极化性: 53.611588 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.03
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8