4-(2-methoxyphenoxy)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 494490
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(n(nc1C)C)C)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-17(15(2)21(3)20-14)13-22-11-9-16(10-12-22)24-19-8-6-5-7-18(19)23-4/h5-8,16H,9-13H2,1-4H3
• InChIKey: BGZSNJPSMFGUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[(trimethylpyrazol-4-yl)methyl]piperidine
• 别名: 4-(2-methoxyphenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4297071
• LogD (pH = 7.4): 1.3442088
• Log P: 2.167974
• 摩尔折射率: 107.6927 cm^3
• 极化性: 37.054317 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.84
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5