2-(pyridin-3-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 373216
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(c2ncccn2)CC(CNC(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(Cc1cccnc1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H21N5O/c23-16(10-14-4-1-6-18-11-14)21-12-15-5-2-9-22(13-15)17-19-7-3-8-20-17/h1,3-4,6-8,11,15H,2,5,9-10,12-13H2,(H,21,23)
• InChIKey: IRVOKQOHQAJELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-pyridin-3-yl-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.117821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.902136
• LogD (pH = 7.4): 0.9842394
• Log P: 0.9854146
• 摩尔折射率: 89.2067 cm^3
• 极化性: 33.586197 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.7
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5