3-(oxolan-2-ylmethyl)-5-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione

• ChemBase编号: 384056
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(c3ccccc3)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H37N3O3/c1-2-16-29(27(33)32(28(34)30-29)21-26-9-6-19-35-26)25-14-17-31(18-15-25)20-22-10-12-24(13-11-22)23-7-4-3-5-8-23/h3-5,7-8,10-13,25-26H,2,6,9,14-21H2,1H3,(H,30,34)
• InChIKey: BPGLRWXJATWHBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7730255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5520343
• LogD (pH = 7.4): 3.2135904
• Log P: 4.6629634
• 摩尔折射率: 137.799 cm^3
• 极化性: 55.042866 Å^3
• 极化表面积: 61.88 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: 4.58
• LOG S: -6.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6