5-(3-methylbutyl)-5-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 433258
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2ccc(OC(C)C)cc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C23H35N3O3/c1-16(2)9-12-23(21(27)24-22(28)25-23)19-10-13-26(14-11-19)15-18-5-7-20(8-6-18)29-17(3)4/h5-8,16-17,19H,9-15H2,1-4H3,(H2,24,25,27,28)
• InChIKey: FAFBKSGJHLLEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-isopropoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-[1-(4-isopropoxybenzyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.194575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9112242
• LogD (pH = 7.4): 2.673169
• Log P: 3.5948396
• 摩尔折射率: 114.2916 cm^3
• 极化性: 44.7931 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.93
• LOG S: -4.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6