5-(3-methylbutyl)-5-[1-(2-phenylacetyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 346443
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)Cc2ccccc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C27H34N4O3/c1-20(2)11-14-27(25(33)31(26(34)29-27)19-23-10-6-7-15-28-23)22-12-16-30(17-13-22)24(32)18-21-8-4-3-5-9-21/h3-10,15,20,22H,11-14,16-19H2,1-2H3,(H,29,34)
• InChIKey: VUTSAOOGADSIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-[1-(2-phenylacetyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-[1-(2-phenylacetyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-[1-(phenylacetyl)-4-piperidinyl]-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.421331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2366853
• LogD (pH = 7.4): 3.2535098
• Log P: 3.25377
• 摩尔折射率: 129.8717 cm^3
• 极化性: 50.65443 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.11
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7