2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 634757
• 分子式: C15H24ClN3O3
• 平均质量: 329.82236
• 单一同位素质量: 329.15061932
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C15H24ClN3O3/c1-12-13(16)8-19(17-12)9-14(21)18-6-3-4-15(10-18,11-20)5-7-22-2/h8,20H,3-7,9-11H2,1-2H3
• InChIKey: MPIDYLAFKGJUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
• 别名: [1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.06649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21835911
• LogD (pH = 7.4): 0.21849698
• Log P: 0.21849875
• 摩尔折射率: 96.1252 cm^3
• 极化性: 32.926712 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.05
• LOG S: -2.5
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6