2-(3-methyl-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 794879
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(N2C(C)CCCC2)C1
• Canonical SMILES: OCCn1nc(c(c1)CN1CC(C1)N1CCCCC1C)C
• InChI: InChI=1S/C16H28N4O/c1-13-5-3-4-6-20(13)16-11-18(12-16)9-15-10-19(7-8-21)17-14(15)2/h10,13,16,21H,3-9,11-12H2,1-2H3
• InChIKey: FKBLPZUOADOHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.135356
• LogD (pH = 7.4): -0.46240833
• Log P: 0.9575986
• 摩尔折射率: 96.669 cm^3
• 极化性: 33.125713 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 0.13
• LOG S: -0.44
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5