1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 500137
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCn2nc(cc2)C)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C20H27N3O2/c1-16-10-13-22(21-16)14-11-20(25)23-12-3-2-6-18(23)9-8-17-5-4-7-19(24)15-17/h4-5,7,10,13,15,18,24H,2-3,6,8-9,11-12,14H2,1H3
• InChIKey: FGUIPRLFHKZSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 3-(2-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9510307
• LogD (pH = 7.4): 2.948443
• Log P: 2.9521525
• 摩尔折射率: 109.7142 cm^3
• 极化性: 37.9887 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: 3.22
• LOG S: -3.86
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6