(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol

• ChemBase编号: 592483
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: n1(ncc(c1)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C25H31N3O3/c1-30-22-9-7-20(8-10-22)15-25(19-29)11-13-27(14-12-25)17-21-16-26-28(18-21)23-5-3-4-6-24(23)31-2/h3-10,16,18,29H,11-15,17,19H2,1-2H3
• InChIKey: VAEUHIIPPKZVPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-4-yl}methanol
• 别名: (4-(4-methoxybenzyl)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7319898
• LogD (pH = 7.4): 2.5051978
• Log P: 3.4201524
• 摩尔折射率: 123.5252 cm^3
• 极化性: 48.11709 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.14
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6