1-[2-(1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 460696
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)CCN1CCCC1=O)C
• InChI: InChI=1S/C18H30N4O2/c1-15-17(14-22(19-15)11-12-23)13-20-8-4-16(5-9-20)6-10-21-7-2-3-18(21)24/h14,16,23H,2-13H2,1H3
• InChIKey: WSMLJQCJFPHPQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8773382
• LogD (pH = 7.4): -1.1508102
• Log P: 0.09168991
• 摩尔折射率: 106.5015 cm^3
• 极化性: 36.499355 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.85
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7