3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 817000
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCN(CC1)c1ccccc1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-20-7-5-8-21(17-20)18-27-12-6-11-24(29,23(27)28)19-25-13-15-26(16-14-25)22-9-3-2-4-10-22/h2-5,7-10,17,29H,6,11-16,18-19H2,1H3
• InChIKey: QBVYLUBEXKSTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-[(4-phenyl-1-piperazinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60128033
• LogD (pH = 7.4): 2.374464
• Log P: 3.2883062
• 摩尔折射率: 117.434 cm^3
• 极化性: 44.98637 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.86
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5