5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 324727
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C22H29N3O5/c1-14(2)7-10-22(20(27)23-21(28)24-22)15-8-11-25(12-9-15)19(26)18-13-29-16-5-3-4-6-17(16)30-18/h3-6,14-15,18H,7-13H2,1-2H3,(H2,23,24,27,28)
• InChIKey: CRLNHSGFVUOCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.166199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.007136
• LogD (pH = 7.4): 2.0064104
• Log P: 2.0071454
• 摩尔折射率: 108.5212 cm^3
• 极化性: 42.644855 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.94
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4