N-cyclopentyl-2-(2,5-dioxoimidazolidin-4-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 328193
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H36N4O3/c1-18-6-2-3-7-20(18)12-15-28-13-10-19(11-14-28)17-29(21-8-4-5-9-21)23(30)16-22-24(31)27-25(32)26-22/h2-3,6-7,19,21-22H,4-5,8-17H2,1H3,(H2,26,27,31,32)
• InChIKey: ZOJYVCSVUQBUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(2,5-dioxoimidazolidin-4-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(2,5-dioxoimidazolidin-4-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide
• 别名: N-cyclopentyl-2-(2,5-dioxo-4-imidazolidinyl)-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.794218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8335962
• LogD (pH = 7.4): 0.6033874
• Log P: 1.9299933
• 摩尔折射率: 124.2821 cm^3
• 极化性: 48.135258 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.73
• LOG S: -4.1
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8