1-(cyclobutylmethyl)-3-hydroxy-3-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)piperidin-2-one

• ChemBase编号: 762214
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCN(Cc2cc(ccc2)C)CC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C23H35N3O2/c1-19-5-2-8-21(15-19)16-24-11-13-25(14-12-24)18-23(28)9-4-10-26(22(23)27)17-20-6-3-7-20/h2,5,8,15,20,28H,3-4,6-7,9-14,16-18H2,1H3
• InChIKey: ZWUFQDRAYHIFFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4431505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28281915
• LogD (pH = 7.4): 1.4630519
• Log P: 2.622332
• 摩尔折射率: 113.4785 cm^3
• 极化性: 44.253525 Å^3
• 极化表面积: 47.02 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: 4.07
• LOG S: -2.41
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6