1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 603388
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-2-22-14-17(12-20-22)13-21-10-6-9-18(15-21)19(23)11-16-7-4-3-5-8-16/h3-5,7-8,12,14,18H,2,6,9-11,13,15H2,1H3
• InChIKey: BIDZTSIHDCKDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401746
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87876505
• LogD (pH = 7.4): 2.5933273
• Log P: 3.092294
• 摩尔折射率: 104.7536 cm^3
• 极化性: 35.940094 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: 2.1
• LOG S: -2.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6