1-cyclohexyl-4-{1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 477518
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: N1(C(=O)C2CN(C(=O)CC2)Cc2cc(OC)ccc2)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C24H33N3O4/c1-31-21-9-5-6-18(14-21)15-26-16-19(10-11-22(26)28)24(30)25-12-13-27(23(29)17-25)20-7-3-2-4-8-20/h5-6,9,14,19-20H,2-4,7-8,10-13,15-17H2,1H3
• InChIKey: BUPMAVQOMLTNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one
• 别名: 1-cyclohexyl-4-{[1-(3-methoxybenzyl)-6-oxo-3-piperidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.43002
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.420637
• LogD (pH = 7.4): 1.4206371
• Log P: 1.4206371
• 摩尔折射率: 117.2783 cm^3
• 极化性: 45.607895 Å^3
• 极化表面积: 70.16 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: 3.3
• LOG S: -1.67
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4