5-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 432991
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCCc1ccccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C2(CCCc3ccccc3)NC(=O)NC2=O)cc2c1OCO2
• InChI: InChI=1S/C26H31N3O5/c1-32-21-14-19(15-22-23(21)34-17-33-22)16-29-12-9-20(10-13-29)26(24(30)27-25(31)28-26)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,14-15,20H,5,8-13,16-17H2,1H3,(H2,27,28,30,31)
• InChIKey: DKBCHWASVPEHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.171786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.067439
• LogD (pH = 7.4): 2.8130038
• Log P: 3.4174075
• 摩尔折射率: 126.4375 cm^3
• 极化性: 49.427036 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 3.22
• LOG S: -3.99
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7