3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 512736
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(C(=O)Cc2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1n[nH]c(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-15-16(2)22-23-19(15)10-11-21(26)24-12-6-9-18(14-24)20(25)13-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-14H2,1-2H3,(H,22,23)
• InChIKey: FZKQGMXWXCQUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]propan-1-one
• 别名: 1-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.232865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9797993
• LogD (pH = 7.4): 2.9800353
• Log P: 2.9800384
• 摩尔折射率: 103.5376 cm^3
• 极化性: 39.22141 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.78
• LOG S: -4.15
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6