1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 443349
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCCn2nccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCCn1cccn1
• InChI: InChI=1S/C18H25N5O/c1-15-13-17(14-16(2)20-15)21-9-11-22(12-10-21)18(24)5-3-7-23-8-4-6-19-23/h4,6,8,13-14H,3,5,7,9-12H2,1-2H3
• InChIKey: LEJOLADSPJDDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[4-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0830595
• LogD (pH = 7.4): -0.78359514
• Log P: 0.82848036
• 摩尔折射率: 105.6907 cm^3
• 极化性: 35.71139 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5