2-{1-[(6-methylpyridin-2-yl)methyl]-4-(oxane-4-carbonyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 759546
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)C2CCOCC2)CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-15-3-2-4-17(20-15)13-21-8-9-22(14-18(21)5-10-23)19(24)16-6-11-25-12-7-16/h2-4,16,18,23H,5-14H2,1H3
• InChIKey: HPWNGIVUDBPHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(oxane-4-carbonyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(oxane-4-carbonyl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7208398
• LogD (pH = 7.4): -0.17951615
• Log P: -0.16554327
• 摩尔折射率: 96.413 cm^3
• 极化性: 37.728798 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.55
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5