1-(2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 677071
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H30N4O2/c1-14-17(15(2)21-20-14)5-6-19(25)23-12-8-16(9-13-23)7-11-22-10-3-4-18(22)24/h16H,3-13H2,1-2H3,(H,20,21)
• InChIKey: QVRYELYCZZKNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63558006
• LogD (pH = 7.4): 0.6389636
• Log P: 0.6390069
• 摩尔折射率: 99.1244 cm^3
• 极化性: 37.412502 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.31
• LOG S: -2.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6