1-{2-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 447595
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-15-4-2-5-16(20-15)12-21-9-10-23(13-17(21)7-11-24)19(26)14-22-8-3-6-18(22)25/h2,4-5,17,24H,3,6-14H2,1H3
• InChIKey: SINVOEUVZCSMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-(2-{3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.921592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8219801
• LogD (pH = 7.4): -1.2562798
• Log P: -1.2411532
• 摩尔折射率: 98.2578 cm^3
• 极化性: 38.258625 Å^3
• 极化表面积: 76.98 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: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -1.09
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6