3-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 697038
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)N2CCCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H32N4O2/c1-29-22-7-3-2-6-21(22)27-18-20(16-24-27)17-25-14-10-19(11-15-25)8-9-23(28)26-12-4-5-13-26/h2-3,6-7,16,18-19H,4-5,8-15,17H2,1H3
• InChIKey: CJFJBLJRQAEZDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2761514
• LogD (pH = 7.4): 1.4759098
• Log P: 2.5952775
• 摩尔折射率: 116.1402 cm^3
• 极化性: 45.145153 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.72
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6