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

• ChemBase编号: 672160
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-25-17-21(23(24-25)20-7-3-2-4-8-20)18-26-15-11-19(12-16-26)9-10-22(28)27-13-5-6-14-27/h2-4,7-8,17,19H,5-6,9-16,18H2,1H3
• InChIKey: WUOFRWKHTGMDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-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): -0.16282104
• LogD (pH = 7.4): 1.3238797
• Log P: 3.128066
• 摩尔折射率: 124.9829 cm^3
• 极化性: 45.093086 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: 2.33
• LOG S: -3.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6