1-({1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 605976
• 分子式: C18H36N4O
• 平均质量: 324.50464
• 单一同位素质量: 324.28891179
• SMILES: N1(CC(N2CCCCC2)(C)C)CC(CNC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)CC(N1CCCCC1)(C)C)C
• InChI: InChI=1S/C18H36N4O/c1-15(2)20-17(23)19-12-16-8-11-21(13-16)14-18(3,4)22-9-6-5-7-10-22/h15-16H,5-14H2,1-4H3,(H2,19,20,23)
• InChIKey: WMNZVTVYNNSOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-({1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-isopropyl-N'-{[1-(2-methyl-2-piperidin-1-ylpropyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.390441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8566968
• LogD (pH = 7.4): -1.2993456
• Log P: 1.5074586
• 摩尔折射率: 96.8908 cm^3
• 极化性: 37.8235 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.62
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6