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

• ChemBase编号: 627283
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1(ncc(c1)C)CC(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C15H25N3O2/c1-3-5-15(12-19)6-4-7-17(11-15)14(20)10-18-9-13(2)8-16-18/h8-9,19H,3-7,10-12H2,1-2H3
• InChIKey: DECYQPCSRCDMJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2345233
• LogD (pH = 7.4): 1.2346247
• Log P: 1.234626
• 摩尔折射率: 89.6912 cm^3
• 极化性: 30.26467 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.66
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5