5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 498660
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CC2=CCCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1)CC1=CCCCC1
• InChI: InChI=1S/C27H32N4O3S/c32-24(18-20-6-2-1-3-7-20)30-14-10-21(11-15-30)27(22-8-4-13-28-19-22)25(33)31(26(34)29-27)16-12-23-9-5-17-35-23/h4-6,8-9,13,17,19,21H,1-3,7,10-12,14-16,18H2,(H,29,34)
• InChIKey: AIFLJVHWQSKRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.739596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.047747
• LogD (pH = 7.4): 3.1040325
• Log P: 3.1050117
• 摩尔折射率: 135.644 cm^3
• 极化性: 52.034737 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 2.33
• LOG S: -6.89
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7