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

• ChemBase编号: 864765
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-16-7-9-21(10-8-16)27-15-20-6-5-12-24(14-20)22(26)11-13-25-19(4)17(2)18(3)23-25/h7-10,20H,5-6,11-15H2,1-4H3
• InChIKey: WTBNDJHDIVFZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 3-[(4-methylphenoxy)methyl]-1-[3-(3,4,5-trimethyl-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): 3.265958
• LogD (pH = 7.4): 3.2686203
• Log P: 3.2686543
• 摩尔折射率: 119.888 cm^3
• 极化性: 41.512005 Å^3
• 极化表面积: 47.36 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: 3.32
• LOG S: -4.73
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6