[2-({1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine

• ChemBase编号: 566293
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(n(ncc1C)C)CN1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)Cc1c(C)cnn1C)C
• InChI: InChI=1S/C15H28N4O/c1-13-11-16-18(4)15(13)12-19-7-5-14(6-8-19)20-10-9-17(2)3/h11,14H,5-10,12H2,1-4H3
• InChIKey: XICBGKDPVUEYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• IUPAC传统名: [2-({1-[(2,4-dimethylpyrazol-3-yl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• 别名: 2-({1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}oxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.956248
• LogD (pH = 7.4): -1.5331209
• Log P: 0.7557558
• 摩尔折射率: 94.9174 cm^3
• 极化性: 32.089718 Å^3
• 极化表面积: 33.53 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: -0.33
• LOG S: 0.04
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6