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

• ChemBase编号: 615290
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C20H27N3O2/c1-16-5-8-19(9-6-16)25-15-18-4-3-11-23(14-18)20(24)10-7-17-12-21-22(2)13-17/h5-6,8-9,12-13,18H,3-4,7,10-11,14-15H2,1-2H3
• InChIKey: SRILPQPQDXBZKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.791519
• LogD (pH = 7.4): 2.7916212
• Log P: 2.7916224
• 摩尔折射率: 110.2302 cm^3
• 极化性: 37.983456 Å^3
• 极化表面积: 47.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.16
• 极化表面积: 47.36 Å^2