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

• ChemBase编号: 500753
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(cn(nc1)C)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H28N4O/c1-19-12-16(11-18-19)14-20-8-4-5-15(13-20)6-7-17(22)21-9-2-3-10-21/h11-12,15H,2-10,13-14H2,1H3
• InChIKey: ODNPATHVSBDZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[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): -1.5954536
• LogD (pH = 7.4): 0.17219813
• Log P: 1.1729442
• 摩尔折射率: 100.1417 cm^3
• 极化性: 34.110493 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5