1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 545510
• 分子式: C15H25ClN4
• 平均质量: 296.8388
• 单一同位素质量: 296.1767745
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)N1CCCC1)Cl)C
• InChI: InChI=1S/C15H25ClN4/c1-12-14(15(16)18(2)17-12)11-19-7-5-6-13(10-19)20-8-3-4-9-20/h13H,3-11H2,1-2H3
• InChIKey: NIPSHECOFCPJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7893815
• LogD (pH = 7.4): -0.6540104
• Log P: 1.6829346
• 摩尔折射率: 95.6728 cm^3
• 极化性: 32.569763 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -1.7
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3