1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(4-methyl-1H-pyrazol-3-yl)piperidine

• ChemBase编号: 584213
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n[nH]cc1C)C1CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C19H27N3O2/c1-14-11-20-21-19(14)16-6-8-22(9-7-16)12-15-4-5-18(24-3)17(10-15)13-23-2/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,20,21)
• InChIKey: CHLAHJSPDBKAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 16.384714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07868987
• LogD (pH = 7.4): 1.8462722
• Log P: 2.851426
• 摩尔折射率: 97.7473 cm^3
• 极化性: 37.144352 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.35
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6