1-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-2-phenoxyethan-1-one

• ChemBase编号: 785548
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)COc2ccccc2)CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)COc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-17-6-5-7-18(22-17)14-23-11-12-24(15-19(23)10-13-25)21(26)16-27-20-8-3-2-4-9-20/h2-9,19,25H,10-16H2,1H3
• InChIKey: RPWMTGLYOBJCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(phenoxyacetyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.831897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40715262
• LogD (pH = 7.4): 0.91774184
• Log P: 0.9303545
• 摩尔折射率: 103.6244 cm^3
• 极化性: 40.662743 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.41
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7