{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 592473
• 分子式: C16H28ClN3O2
• 平均质量: 329.86542
• 单一同位素质量: 329.18700483
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C16H28ClN3O2/c1-4-14-13(15(17)19(2)18-14)10-20-8-5-6-16(11-20,12-21)7-9-22-3/h21H,4-12H2,1-3H3
• InChIKey: ZLKBJGKJZYSGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6633567
• LogD (pH = 7.4): 1.0227255
• Log P: 1.4570493
• 摩尔折射率: 101.5957 cm^3
• 极化性: 34.94656 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.81
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7