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

• ChemBase编号: 737127
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCN(CC1)c1ccccc1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-30-22-10-5-7-20(17-22)18-27-12-6-11-24(29,23(27)28)19-25-13-15-26(16-14-25)21-8-3-2-4-9-21/h2-5,7-10,17,29H,6,11-16,18-19H2,1H3
• InChIKey: GDTOOVOFJCXQAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.060789105
• LogD (pH = 7.4): 1.7126932
• Log P: 2.6172135
• 摩尔折射率: 118.856 cm^3
• 极化性: 45.73183 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.18
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5