1-[(4-methoxyphenyl)methyl]-4-[4-(pyrrolidin-1-yl)pentanoyl]piperazin-2-one

• ChemBase编号: 402320
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CN(C(=O)CCC(N2CCCC2)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCC(N1CCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-17(22-11-3-4-12-22)5-10-20(25)24-14-13-23(21(26)16-24)15-18-6-8-19(27-2)9-7-18/h6-9,17H,3-5,10-16H2,1-2H3
• InChIKey: ZLWVXVQOAHDGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[4-(pyrrolidin-1-yl)pentanoyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[4-(pyrrolidin-1-yl)pentanoyl]piperazin-2-one
• 别名: 1-(4-methoxybenzyl)-4-[4-(1-pyrrolidinyl)pentanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2665741
• LogD (pH = 7.4): -1.1951365
• Log P: 1.1702784
• 摩尔折射率: 105.9095 cm^3
• 极化性: 41.11205 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7