1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 374008
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)CCn2nc(cc2)C)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C16H25N3O2/c1-3-7-16(13-20)8-4-9-18(12-16)15(21)6-11-19-10-5-14(2)17-19/h3,5,10,20H,1,4,6-9,11-13H2,2H3
• InChIKey: QRCXQPOFRLMRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: {3-allyl-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78452456
• LogD (pH = 7.4): 0.78558606
• Log P: 0.7855996
• 摩尔折射率: 93.985 cm^3
• 极化性: 31.857035 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.57
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6