3-(2,3-dihydro-1H-isoindol-2-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 354931
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCN2Cc3c(C2)cccc3)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H30N2O3/c1-25-12-9-20(16-23)8-4-10-22(15-20)19(24)7-11-21-13-17-5-2-3-6-18(17)14-21/h2-3,5-6,23H,4,7-16H2,1H3
• InChIKey: GVCCBAYQJMENRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
• 别名: [1-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4417838
• LogD (pH = 7.4): 0.31718907
• Log P: 0.98486066
• 摩尔折射率: 99.6222 cm^3
• 极化性: 38.690945 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7