5-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 444748
• 分子式: C25H28ClN3O4
• 平均质量: 469.96052
• 单一同位素质量: 469.17683407
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H28ClN3O4/c26-20-14-22-21(32-16-33-22)13-18(20)15-29-11-8-19(9-12-29)25(23(30)27-24(31)28-25)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,13-14,19H,4,7-12,15-16H2,(H2,27,28,30,31)
• InChIKey: SXWCJJCHLJADBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.905267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2433424
• LogD (pH = 7.4): 3.8550005
• Log P: 4.1791234
• 摩尔折射率: 124.7791 cm^3
• 极化性: 48.786232 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 4.01
• LOG S: -4.58
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7