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

• ChemBase编号: 380766
• 分子式: C23H32ClN3O4
• 平均质量: 449.97088
• 单一同位素质量: 449.2081342
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)O)Cl)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C23H32ClN3O4/c1-2-9-23(21(29)27(22(30)25-23)15-18-4-3-12-31-18)17-7-10-26(11-8-17)14-16-5-6-20(28)19(24)13-16/h5-6,13,17-18,28H,2-4,7-12,14-15H2,1H3,(H,25,30)
• InChIKey: YLIYXTZDXDSLQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.158811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1186733
• LogD (pH = 7.4): 2.7137485
• Log P: 2.7972794
• 摩尔折射率: 119.4485 cm^3
• 极化性: 46.61365 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.71
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5