1-({1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 353085
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C20H28N2O4/c1-15-5-2-3-6-18(15)26-14-17(23)20(25)21-11-8-16(9-12-21)13-22-10-4-7-19(22)24/h2-3,5-6,16-17,23H,4,7-14H2,1H3
• InChIKey: CGTXTTQMLZLRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.380053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9105471
• LogD (pH = 7.4): 0.91054267
• Log P: 0.9105472
• 摩尔折射率: 98.7358 cm^3
• 极化性: 38.30917 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.34
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6