2-{3-[4-(3-methylphenoxy)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 335461
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-17-5-4-7-20(15-17)28-19-9-12-24(13-10-19)22(26)11-14-25-16-18-6-2-3-8-21(18)23(25)27/h2-8,15,19H,9-14,16H2,1H3
• InChIKey: PKDMLPSUPBHQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(3-methylphenoxy)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{3-[4-(3-methylphenoxy)piperidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• 别名: 2-{3-[4-(3-methylphenoxy)-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): 2.5435035
• LogD (pH = 7.4): 2.5435038
• Log P: 2.5435038
• 摩尔折射率: 108.9094 cm^3
• 极化性: 41.515667 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5