1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 545192
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C17H30N4/c1-3-8-21-15(2)16(12-18-21)13-19-9-6-7-17(14-19)20-10-4-5-11-20/h12,17H,3-11,13-14H2,1-2H3
• InChIKey: JDKHDMDOQSJKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-[(5-methyl-1-propyl-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): -1.3391418
• LogD (pH = 7.4): -0.166894
• Log P: 2.311401
• 摩尔折射率: 100.6977 cm^3
• 极化性: 34.361675 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -1.91
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3