2-(3-hydroxypiperidin-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 327833
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C19H29N3O2/c1-16-5-2-3-6-17(16)13-20-9-11-22(12-10-20)19(24)15-21-8-4-7-18(23)14-21/h2-3,5-6,18,23H,4,7-15H2,1H3
• InChIKey: FAWQUNACTBKDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-{2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3270388
• LogD (pH = 7.4): 0.6245326
• Log P: 1.1690389
• 摩尔折射率: 96.8957 cm^3
• 极化性: 37.612656 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.98
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4