3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 350678
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc(ccc2)C)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C26H32N4O4/c1-3-26(19-11-13-29(14-12-19)15-20-8-6-7-18(2)27-20)24(31)30(25(32)28-26)16-21-17-33-22-9-4-5-10-23(22)34-21/h4-10,19,21H,3,11-17H2,1-2H3,(H,28,32)
• InChIKey: NIYUDSAJRPCLOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.15587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5302709
• LogD (pH = 7.4): 2.1675785
• Log P: 2.5223703
• 摩尔折射率: 126.4361 cm^3
• 极化性: 49.692017 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.8
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5