3-(4-methylphenoxymethyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 785364
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)c(nn(c1C)C)C
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-7-9-18(10-8-14)25-13-17-6-5-11-23(12-17)20(24)19-15(2)21-22(4)16(19)3/h7-10,17H,5-6,11-13H2,1-4H3
• InChIKey: VRFVVHPIKJYSJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(4-methylphenoxymethyl)-1-(trimethylpyrazole-4-carbonyl)piperidine
• 别名: 3-[(4-methylphenoxy)methyl]-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Log P: 2.69782
• 摩尔折射率: 111.319 cm^3
• 极化性: 37.616043 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.697333
• LogD (pH = 7.4): 2.6978137

Provided by Chembridge

• Log P: 2.72
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0