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

• ChemBase编号: 362286
• 分子式: C27H42N4O3
• 平均质量: 470.64738
• 单一同位素质量: 470.32569122
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(N(CC)CC)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C27H42N4O3/c1-4-15-27(25(32)31(26(33)28-27)20-24-8-7-18-34-24)22-13-16-29(17-14-22)19-21-9-11-23(12-10-21)30(5-2)6-3/h9-12,22,24H,4-8,13-20H2,1-3H3,(H,28,33)
• InChIKey: SZFUNHHUFFSPMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.4621756
• Log P: 3.8373976
• 摩尔折射率: 136.5886 cm^3
• 极化性: 52.58741 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 11.749096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66523415

Provided by Chembridge

• Log P: 3.92
• LOG S: -5.59
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1