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

• ChemBase编号: 350910
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCN(CC1)CCC)O
• Canonical SMILES: CCCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-9-22-11-13-23(14-12-22)17-21(26)8-5-10-24(20(21)25)16-19-7-4-6-18(2)15-19/h4,6-7,15,26H,3,5,8-14,16-17H2,1-2H3
• InChIKey: DWSPLMYHHMRUEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74889153
• LogD (pH = 7.4): 0.95892954
• Log P: 2.2765164
• 摩尔折射率: 106.2081 cm^3
• 极化性: 41.298416 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: 2.18
• LOG S: -2.02
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4