4-methyl-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 749716
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: N1(C(=O)CCC(C)C)CCC(CC1)CCn1nccc1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C16H27N3O/c1-14(2)4-5-16(20)18-11-6-15(7-12-18)8-13-19-10-3-9-17-19/h3,9-10,14-15H,4-8,11-13H2,1-2H3
• InChIKey: ZOGULVJINPZCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pentan-1-one
• IUPAC传统名: 4-methyl-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pentan-1-one
• 别名: 1-(4-methylpentanoyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3585775
• LogD (pH = 7.4): 2.3587127
• Log P: 2.3587143
• 摩尔折射率: 92.5572 cm^3
• 极化性: 31.474127 Å^3
• 极化表面积: 38.13 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: 2.05
• LOG S: -3.52
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5