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

• ChemBase编号: 415659
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1(nc(cc1C)C)CC(N1CCC(CCC(=O)N2CCCC2)CC1)C
• Canonical SMILES: CC(N1CCC(CC1)CCC(=O)N1CCCC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H34N4O/c1-16-14-17(2)24(21-16)15-18(3)22-12-8-19(9-13-22)6-7-20(25)23-10-4-5-11-23/h14,18-19H,4-13,15H2,1-3H3
• InChIKey: YRAQVVLWWZZGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3995856
• LogD (pH = 7.4): 0.042752497
• Log P: 1.9197447
• 摩尔折射率: 113.8551 cm^3
• 极化性: 39.4801 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6