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

• ChemBase编号: 820207
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(CC2CC2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)CC1CC1)c1cccnc1
• InChI: InChI=1S/C17H22N4O2/c22-15-17(20-16(23)19-15,14-2-1-7-18-10-14)13-5-8-21(9-6-13)11-12-3-4-12/h1-2,7,10,12-13H,3-6,8-9,11H2,(H2,19,20,22,23)
• InChIKey: KYGYBASCUIRLCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.974735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7031953
• LogD (pH = 7.4): -1.170833
• Log P: 0.11706945
• 摩尔折射率: 85.4229 cm^3
• 极化性: 33.293907 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.42
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4