1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one

• ChemBase编号: 428127
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CC2=CCNCC2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CC1=CCNCC1
• InChI: InChI=1S/C19H27N3O2/c23-15-18-4-2-1-3-17(18)14-21-9-11-22(12-10-21)19(24)13-16-5-7-20-8-6-16/h1-5,20,23H,6-15H2
• InChIKey: OVQYANCVGIELQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)ethanone
• 别名: (2-{[4-(1,2,3,6-tetrahydropyridin-4-ylacetyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2140636
• LogD (pH = 7.4): -1.9915137
• Log P: 0.2638141
• 摩尔折射率: 97.4406 cm^3
• 极化性: 37.44363 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 0.33
• LOG S: -3.19
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5