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

• ChemBase编号: 365330
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C2(CCC(C)C)NC(=O)NC2=O)cc2c1OCO2
• InChI: InChI=1S/C22H31N3O5/c1-14(2)4-7-22(20(26)23-21(27)24-22)16-5-8-25(9-6-16)12-15-10-17(28-3)19-18(11-15)29-13-30-19/h10-11,14,16H,4-9,12-13H2,1-3H3,(H2,23,24,26,27)
• InChIKey: YDFYLVUHJYLDFU-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-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.168389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22065409
• LogD (pH = 7.4): 1.966206
• Log P: 2.5706227
• 摩尔折射率: 110.8911 cm^3
• 极化性: 43.614666 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.12
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5