5-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 353837
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(cc2)cccc3)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H35N3O3/c1-2-13-27(25(31)30(26(32)28-27)19-24-8-5-16-33-24)23-11-14-29(15-12-23)18-20-9-10-21-6-3-4-7-22(21)17-20/h3-4,6-7,9-10,17,23-24H,2,5,8,11-16,18-19H2,1H3,(H,28,32)
• InChIKey: PHBRFUFXARLZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(2-naphthylmethyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.776052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84620637
• LogD (pH = 7.4): 2.474871
• Log P: 4.0052147
• 摩尔折射率: 129.113 cm^3
• 极化性: 51.59223 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5