5-(1-cyclopropanecarbonylpiperidin-4-yl)-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 380374
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)C2CC2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C23H32N4O3/c1-16(2)8-11-23(18-9-13-26(14-10-18)20(28)17-6-7-17)21(29)27(22(30)25-23)15-19-5-3-4-12-24-19/h3-5,12,16-18H,6-11,13-15H2,1-2H3,(H,25,30)
• InChIKey: RKHSRTTYQTXXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopropanecarbonylpiperidin-4-yl)-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclopropanecarbonylpiperidin-4-yl)-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(cyclopropylcarbonyl)-4-piperidinyl]-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.461774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1821415
• LogD (pH = 7.4): 2.1989696
• Log P: 2.1992266
• 摩尔折射率: 112.549 cm^3
• 极化性: 44.032856 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: 1.24
• LOG S: -4.97
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6