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

• ChemBase编号: 441890
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(n(ncc1C)C)CN1CCC(N2CCCC2)CC1
• Canonical SMILES: Cc1cnn(c1CN1CCC(CC1)N1CCCC1)C
• InChI: InChI=1S/C15H26N4/c1-13-11-16-17(2)15(13)12-18-9-5-14(6-10-18)19-7-3-4-8-19/h11,14H,3-10,12H2,1-2H3
• InChIKey: DWQICIGRZCEVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[(2,4-dimethylpyrazol-3-yl)methyl]-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-pyrrolidin-1-ylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.164878
• LogD (pH = 7.4): -1.7912471
• Log P: 1.2085288
• 摩尔折射率: 91.4149 cm^3
• 极化性: 30.675032 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.12
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3