1-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 704505
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)CN1C(=O)CCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H26N2O3/c22-17-10-7-15(8-11-17)6-9-16-4-1-2-13-21(16)19(24)14-20-12-3-5-18(20)23/h7-8,10-11,16,22H,1-6,9,12-14H2
• InChIKey: SWQLHRDANBMUBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8266878
• LogD (pH = 7.4): 1.8233579
• Log P: 1.8267305
• 摩尔折射率: 92.6165 cm^3
• 极化性: 35.83577 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.76
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5