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

• ChemBase编号: 423052
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(n(ncc1)C)CN1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1ccnn1C
• InChI: InChI=1S/C16H28N4O/c1-18-16(4-7-17-18)12-19-9-5-15(6-10-19)20-8-2-3-14(11-20)13-21/h4,7,14-15,21H,2-3,5-6,8-13H2,1H3
• InChIKey: WYMBJWKSIRKKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(1-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol
• 别名: {1'-[(1-methyl-1H-pyrazol-5-yl)methyl]-1,4'-bipiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.431452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0657015
• LogD (pH = 7.4): -2.6020043
• Log P: 0.10952696
• 摩尔折射率: 97.2762 cm^3
• 极化性: 33.20713 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -0.14
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4