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

• ChemBase编号: 669524
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(CN2C(=O)CCC2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-13-14(2)19-20-16(13)5-6-18(24)21-10-7-15(8-11-21)12-22-9-3-4-17(22)23/h15H,3-12H2,1-2H3,(H,19,20)
• InChIKey: KYKBGZDLKZUBIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52812
• LogD (pH = 7.4): 0.52835613
• Log P: 0.5283591
• 摩尔折射率: 94.4723 cm^3
• 极化性: 35.578285 Å^3
• 极化表面积: 69.3 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: 1.12
• LOG S: -2.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5