2-methyl-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 860195
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)C(Cn1nccc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C19H25N3O2/c1-15-4-6-17(7-5-15)24-18-8-12-21(13-9-18)19(23)16(2)14-22-11-3-10-20-22/h3-7,10-11,16,18H,8-9,12-14H2,1-2H3
• InChIKey: BAGLSTROTRJMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-(4-methylphenoxy)-1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.464996
• LogD (pH = 7.4): 2.4651287
• Log P: 2.4651303
• 摩尔折射率: 104.9609 cm^3
• 极化性: 36.22391 Å^3
• 极化表面积: 47.36 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: 2.98
• LOG S: -4.13
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5