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

• ChemBase编号: 535775
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2ncccn2)CC(CNC(=O)COCc2ccccc2)CCC1
• Canonical SMILES: O=C(NCC1CCCN(C1)c1ncccn1)COCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-18(15-25-14-16-6-2-1-3-7-16)22-12-17-8-4-11-23(13-17)19-20-9-5-10-21-19/h1-3,5-7,9-10,17H,4,8,11-15H2,(H,22,24)
• InChIKey: HDMSJCGONSROJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.003418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9168627
• LogD (pH = 7.4): 1.9190706
• Log P: 1.9190987
• 摩尔折射率: 97.7077 cm^3
• 极化性: 37.015743 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7