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

• ChemBase编号: 637477
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-22-15-19(14-21-22)11-12-20(24)23-13-5-8-18(16-23)10-9-17-6-3-2-4-7-17/h2-4,6-7,14-15,18H,5,8-13,16H2,1H3
• InChIKey: UNPMWABKRLFKTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.362009
• LogD (pH = 7.4): 3.3621113
• Log P: 3.3621125
• 摩尔折射率: 108.3962 cm^3
• 极化性: 37.313625 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: 2.43
• LOG S: -4.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6