1-{1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one

• ChemBase编号: 341856
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(C(=O)N2CCC(CC2)(CCc2ccccc2)CO)C)C(=O)CCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C(N1CCCC1=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-17(23-13-5-8-19(23)25)20(26)22-14-11-21(16-24,12-15-22)10-9-18-6-3-2-4-7-18/h2-4,6-7,17,24H,5,8-16H2,1H3
• InChIKey: WVJREZNVBNJRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• 别名: 1-{2-[4-(hydroxymethyl)-4-(2-phenylethyl)-1-piperidinyl]-1-methyl-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5108263
• LogD (pH = 7.4): 1.5108263
• Log P: 1.5108263
• 摩尔折射率: 101.5861 cm^3
• 极化性: 39.45589 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.67
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6