3-[2-(piperidin-1-yl)ethyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 526253
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCNCC1)CCN1CCCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCCC1)(C1CCNCC1)c1ccccn1
• InChI: InChI=1S/C20H29N5O2/c26-18-20(16-7-10-21-11-8-16,17-6-2-3-9-22-17)23-19(27)25(18)15-14-24-12-4-1-5-13-24/h2-3,6,9,16,21H,1,4-5,7-8,10-15H2,(H,23,27)
• InChIKey: QHZRJSXPGPNLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-1-yl)ethyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(piperidin-1-yl)ethyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-piperidin-4-yl-3-(2-piperidin-1-ylethyl)-5-pyridin-2-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.966421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.955418
• LogD (pH = 7.4): -2.5059164
• Log P: 0.52321756
• 摩尔折射率: 102.872 cm^3
• 极化性: 40.338352 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5