2-(3-methylphenoxy)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 483256
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)COc2cc(ccc2)C)C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-16-6-4-8-18(14-16)24-15-19(23)22-12-3-2-7-17(22)9-13-21-11-5-10-20-21/h4-6,8,10-11,14,17H,2-3,7,9,12-13,15H2,1H3
• InChIKey: CJGPYBDEMFDDAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenoxy)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methylphenoxy)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(3-methylphenoxy)acetyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.554983
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6469266
• LogD (pH = 7.4): 2.6470609
• Log P: 2.6470625
• 摩尔折射率: 104.9326 cm^3
• 极化性: 36.224335 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.74
• LOG S: -3.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6