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

• ChemBase编号: 763953
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C23H26N2O2/c1-17-6-4-8-18(14-17)19-9-5-12-24(15-19)22(26)11-13-25-16-20-7-2-3-10-21(20)23(25)27/h2-4,6-8,10,14,19H,5,9,11-13,15-16H2,1H3
• InChIKey: HZBIZEFQELPFSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2404354
• LogD (pH = 7.4): 3.2404354
• Log P: 3.2404354
• 摩尔折射率: 107.6338 cm^3
• 极化性: 40.840126 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4