1-{4-[4-(3-hydroxyphenyl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase编号: 612726
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H26N2O3/c22-17-5-1-4-16(14-17)15-8-12-21(13-9-15)19(24)7-3-11-20-10-2-6-18(20)23/h1,4-5,14-15,22H,2-3,6-13H2
• InChIKey: KLDUIJLJRBQOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-hydroxyphenyl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[4-(3-hydroxyphenyl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-{4-[4-(3-hydroxyphenyl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one

理论计算性质

Provided by Chembridge

• LOG S: -2.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.45

JChem

• 摩尔折射率: 93.0757 cm^3
• 极化性: 35.835316 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.454668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2557093
• LogD (pH = 7.4): 1.2519673
• Log P: 1.2557575