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

• ChemBase编号: 618243
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CN2CCC(CC2)O)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: OC1CCN(CC1)CC(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H29N3O2/c1-16-3-2-4-17(13-16)14-21-9-11-22(12-10-21)19(24)15-20-7-5-18(23)6-8-20/h2-4,13,18,23H,5-12,14-15H2,1H3
• InChIKey: MGFFGCOGGRBHBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.536471
• LogD (pH = 7.4): 0.26727292
• Log P: 0.71163595
• 摩尔折射率: 97.1165 cm^3
• 极化性: 37.61243 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: 1.02
• LOG S: -2.49
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4