5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 364176
• 分子式: C26H38N4O5
• 平均质量: 486.60372
• 单一同位素质量: 486.28422034
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C26H38N4O5/c1-18(2)7-10-26(24(32)30(25(33)27-26)14-13-28(3)4)20-8-11-29(12-9-20)23(31)19-5-6-21-22(17-19)35-16-15-34-21/h5-6,17-18,20H,7-16H2,1-4H3,(H,27,33)
• InChIKey: ULDRBGMICIEPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.81

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.360801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67669684
• LogD (pH = 7.4): 1.070448
• Log P: 2.2171092
• 摩尔折射率: 132.8633 cm^3
• 极化性: 51.29826 Å^3
• 极化表面积: 91.42 Å^2