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

• ChemBase编号: 548623
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)N2CCCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H32N4O/c1-19-4-7-22(8-5-19)27-18-21(16-24-27)17-25-14-10-20(11-15-25)6-9-23(28)26-12-2-3-13-26/h4-5,7-8,16,18,20H,2-3,6,9-15,17H2,1H3
• InChIKey: SRIKVKPAMQFDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{[1-(4-methylphenyl)-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): 0.34509012
• LogD (pH = 7.4): 2.0855625
• Log P: 3.2663703
• 摩尔折射率: 114.7182 cm^3
• 极化性: 44.39988 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: 2.97
• LOG S: -4.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6