3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 437213
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(cc(c2)C)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H33N3O4/c1-4-27(22-7-9-29(10-8-22)15-21-12-18(2)11-19(3)13-21)25(31)30(26(32)28-27)16-20-5-6-23-24(14-20)34-17-33-23/h5-6,11-14,22H,4,7-10,15-17H2,1-3H3,(H,28,32)
• InChIKey: NKFZBCJIKUKYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3,5-dimethylbenzyl)-4-piperidinyl]-5-ethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.233439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3519416
• LogD (pH = 7.4): 2.9677398
• Log P: 4.5271297
• 摩尔折射率: 130.269 cm^3
• 极化性: 50.495724 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.08
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5