1-(4-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase编号: 489295
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C19H27N3O3/c1-20(2)13-19(25)10-4-11-21(14-19)18(24)15-6-8-16(9-7-15)22-12-3-5-17(22)23/h6-9,25H,3-5,10-14H2,1-2H3
• InChIKey: MYXBBNDTSWDMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(4-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• 别名: 1-[4-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.022667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.879142
• LogD (pH = 7.4): -1.282157
• Log P: 0.31789342
• 摩尔折射率: 97.2162 cm^3
• 极化性: 37.151382 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.55
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4