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

• ChemBase编号: 640895
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(=O)NC(CC(=O)N2CCC(CC2)Oc2ccc(cc2)C)c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C22H24N2O3/c1-15-6-8-16(9-7-15)27-17-10-12-24(13-11-17)21(25)14-20-18-4-2-3-5-19(18)22(26)23-20/h2-9,17,20H,10-14H2,1H3,(H,23,26)
• InChIKey: QBNUWQQOCVGSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(4-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.245706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3795946
• LogD (pH = 7.4): 2.3795946
• Log P: 2.3795948
• 摩尔折射率: 103.6829 cm^3
• 极化性: 39.673843 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.5
• LOG S: -3.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4