{4-[(3-methoxyphenyl)methyl]-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 551603
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(ncc(CN2CCC(Cc3cc(OC)ccc3)(CC2)CO)cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCC(CC1)(CO)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H31N3O3/c1-31-23-8-6-22(7-9-23)25-27-16-21(17-28-25)18-29-12-10-26(19-30,11-13-29)15-20-4-3-5-24(14-20)32-2/h3-9,14,16-17,30H,10-13,15,18-19H2,1-2H3
• InChIKey: BICPISUFAGOIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl}methanol
• 别名: (4-(3-methoxybenzyl)-1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0018537
• LogD (pH = 7.4): 2.7935882
• Log P: 3.71905
• 摩尔折射率: 137.2389 cm^3
• 极化性: 49.522224 Å^3
• 极化表面积: 67.71 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: 3.25
• LOG S: -3.71
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6