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

• ChemBase编号: 763354
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCN(CC1)C1CCCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O2/c1-19-6-4-7-20(16-19)17-26-11-5-10-23(28,22(26)27)18-24-12-14-25(15-13-24)21-8-2-3-9-21/h4,6-7,16,21,28H,2-3,5,8-15,17-18H2,1H3
• InChIKey: VKANTPDVYQQCTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42845818
• LogD (pH = 7.4): 1.1878225
• Log P: 2.751888
• 摩尔折射率: 113.3487 cm^3
• 极化性: 44.253456 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.47
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5