3-(propan-2-yl)-1-{[1-(quinolin-4-ylmethyl)piperidin-3-yl]methyl}urea

• ChemBase编号: 354182
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2c3c(ncc2)cccc3)CCC1
• Canonical SMILES: CC(NC(=O)NCC1CCCN(C1)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)23-20(25)22-12-16-6-5-11-24(13-16)14-17-9-10-21-19-8-4-3-7-18(17)19/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3,(H2,22,23,25)
• InChIKey: BNSPYMKHZQJQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-1-{[1-(quinolin-4-ylmethyl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-isopropyl-1-{[1-(quinolin-4-ylmethyl)piperidin-3-yl]methyl}urea
• 别名: N-isopropyl-N'-{[1-(quinolin-4-ylmethyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.27255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9873378
• LogD (pH = 7.4): 0.5505442
• Log P: 2.2679927
• 摩尔折射率: 100.8076 cm^3
• 极化性: 40.37018 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.38
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5