5-(4-cyclohexylpiperazine-1-carbonyl)-1-[(2-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 728126
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)C2CCCCC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H35N3O3/c1-30-22-10-6-5-7-19(22)17-27-18-20(11-12-23(27)28)24(29)26-15-13-25(14-16-26)21-8-3-2-4-9-21/h5-7,10,20-21H,2-4,8-9,11-18H2,1H3
• InChIKey: RUDVHOGVQUCTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylpiperazine-1-carbonyl)-1-[(2-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-(4-cyclohexylpiperazine-1-carbonyl)-1-[(2-methoxyphenyl)methyl]piperidin-2-one
• 别名: 5-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1-(2-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26075673
• LogD (pH = 7.4): 1.5122659
• Log P: 2.320889
• 摩尔折射率: 117.5972 cm^3
• 极化性: 45.90707 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.28
• LOG S: -2.0
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4