3-[2-(piperidin-1-ylmethyl)phenyl]-1-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase编号: 539999
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C20H27N5O/c1-16(13-18-14-21-9-10-22-18)23-20(26)24-19-8-4-3-7-17(19)15-25-11-5-2-6-12-25/h3-4,7-10,14,16H,2,5-6,11-13,15H2,1H3,(H2,23,24,26)
• InChIKey: SJIXIIVRTGPIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-1-ylmethyl)phenyl]-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-[2-(piperidin-1-ylmethyl)phenyl]-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• 别名: N-(1-methyl-2-pyrazin-2-ylethyl)-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.090866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8809546
• LogD (pH = 7.4): 0.8832524
• Log P: 1.9170375
• 摩尔折射率: 104.0739 cm^3
• 极化性: 39.669403 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.22
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6