1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 521700
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1(CC(=O)N2CC(CO)(CCC2)CC)nccc1C
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C14H23N3O2/c1-3-14(11-18)6-4-8-16(10-14)13(19)9-17-12(2)5-7-15-17/h5,7,18H,3-4,6,8-11H2,1-2H3
• InChIKey: VSLVZNPCUJEYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: {3-ethyl-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4758746
• LogD (pH = 7.4): 0.47619328
• Log P: 0.47619733
• 摩尔折射率: 85.1987 cm^3
• 极化性: 28.426275 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.11
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4