2-(benzyloxy)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 830855
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)COCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)COCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-16-12-19(13-17(2)21-16)22-8-10-23(11-9-22)20(24)15-25-14-18-6-4-3-5-7-18/h3-7,12-13H,8-11,14-15H2,1-2H3
• InChIKey: SPIRBJVVCYPCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-[(benzyloxy)acetyl]-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.783964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16068046
• LogD (pH = 7.4): 0.13864936
• Log P: 1.7507231
• 摩尔折射率: 98.9 cm^3
• 极化性: 37.746796 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.91
• LOG S: -4.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5