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

• ChemBase编号: 583179
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-22-12-9-21-19(22)16-6-4-10-23(14-16)18(25)8-11-24-13-15-5-2-3-7-17(15)20(24)26/h2-3,5,7,9,12,16H,4,6,8,10-11,13-14H2,1H3
• InChIKey: ZVXYFCCTRMJERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34936735
• LogD (pH = 7.4): 1.0009668
• Log P: 1.0317515
• 摩尔折射率: 99.8184 cm^3
• 极化性: 37.656948 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.29
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4