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

• ChemBase编号: 333431
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)N2CCCC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C22H29ClN4O/c23-20-5-1-2-6-21(20)27-17-19(15-24-27)16-25-13-9-18(10-14-25)7-8-22(28)26-11-3-4-12-26/h1-2,5-6,15,17-18H,3-4,7-14,16H2
• InChIKey: KIHQRCHNDSQMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{[1-(2-chlorophenyl)-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): 0.4770483
• LogD (pH = 7.4): 2.2273352
• Log P: 3.3569934
• 摩尔折射率: 114.4818 cm^3
• 极化性: 44.495857 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: 3.38
• LOG S: -4.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6