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

• ChemBase编号: 680798
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CCOC)C1)Cc1c(OC)cccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C21H31N3O4/c1-27-14-13-22-9-11-23(12-10-22)21(26)18-7-8-20(25)24(16-18)15-17-5-3-4-6-19(17)28-2/h3-6,18H,7-16H2,1-2H3
• InChIKey: LFDLMQIGRKGVOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8832062
• LogD (pH = 7.4): 0.36870244
• Log P: 0.47464284
• 摩尔折射率: 107.6265 cm^3
• 极化性: 41.817 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: 0.04
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5