{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(dimethylamino)methyl]piperidin-4-yl}methanol

• ChemBase编号: 601478
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: c1([nH]nc(c1)CN1CCC(CN(C)C)(CC1)CO)C(C)(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)CN(C)C
• InChI: InChI=1S/C17H32N4O/c1-16(2,3)15-10-14(18-19-15)11-21-8-6-17(13-22,7-9-21)12-20(4)5/h10,22H,6-9,11-13H2,1-5H3,(H,18,19)
• InChIKey: XSYVWZJAEKBFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(dimethylamino)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(dimethylamino)methyl]piperidin-4-yl}methanol
• 别名: {1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(dimethylamino)methyl]piperidin-4-yl}methanol

理论计算性质

JChem

• 摩尔折射率: 92.7512 cm^3
• 极化性: 35.780754 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.88549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.728399
• LogD (pH = 7.4): -0.7327442
• Log P: 1.3499924

Provided by Chembridge

• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.57