1-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 776512
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-25-18-7-2-5-16(13-18)9-10-17-6-3-11-21(14-17)20(24)15-22-12-4-8-19(22)23/h2,5,7,13,17H,3-4,6,8-12,14-15H2,1H3
• InChIKey: DRZCALZKTQUWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.476562
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8430686
• LogD (pH = 7.4): 1.8430686
• Log P: 1.8430686
• 摩尔折射率: 97.2286 cm^3
• 极化性: 37.671494 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5