3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 329297
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCN1CCNCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCN1CCNCC1
• InChI: InChI=1S/C20H32N4O2/c1-17-4-2-5-18(14-17)15-24-10-3-6-20(26,19(24)25)16-22-9-13-23-11-7-21-8-12-23/h2,4-5,14,21-22,26H,3,6-13,15-16H2,1H3
• InChIKey: NTQDQVDSZGHIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-{[(2-piperazin-1-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452841
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.505695
• LogD (pH = 7.4): -2.731229
• Log P: 0.6497347
• 摩尔折射率: 104.3652 cm^3
• 极化性: 40.98138 Å^3
• 极化表面积: 67.84 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: 3
• Log P: 0.64
• LOG S: -2.38
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 7