2-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 686572
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-22-9-7-21-18(22)15-23-10-12-24(13-11-23)19(26)6-8-25-14-16-4-2-3-5-17(16)20(25)27/h2-5,7,9H,6,8,10-15H2,1H3
• InChIKey: GQTJACRITGJRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-(3-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)-3H-isoindol-1-one
• 别名: 2-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4842999
• LogD (pH = 7.4): 0.10633276
• Log P: 0.1278363
• 摩尔折射率: 103.7252 cm^3
• 极化性: 39.18483 Å^3
• 极化表面积: 61.68 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: 0.08
• LOG S: -3.26
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5