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

• ChemBase编号: 394738
• 分子式: C23H32ClN3O3
• 平均质量: 433.97148
• 单一同位素质量: 433.21321958
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(Cl)ccc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H32ClN3O3/c1-2-10-23(21(28)27(22(29)25-23)16-20-7-4-13-30-20)18-8-11-26(12-9-18)15-17-5-3-6-19(24)14-17/h3,5-6,14,18,20H,2,4,7-13,15-16H2,1H3,(H,25,29)
• InChIKey: HNDXLQXIBJGLQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.297634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1806595
• LogD (pH = 7.4): 2.9412565
• Log P: 3.6197824
• 摩尔折射率: 117.4676 cm^3
• 极化性: 45.963467 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: 3.41
• LOG S: -4.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5