4-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 518532
• 分子式: C29H29FN4O2
• 平均质量: 484.5645632
• 单一同位素质量: 484.22745441
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccc(c(c1)OC)F)c1ccncc1
• InChI: InChI=1S/C29H29FN4O2/c1-35-24-5-3-4-23(17-24)25-18-32-29(22-8-12-31-13-9-22)33-28(25)21-10-14-34(15-11-21)19-20-6-7-26(30)27(16-20)36-2/h3-9,12-13,16-18,21H,10-11,14-15,19H2,1-2H3
• InChIKey: FNLOUWOXMQAHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• Log P: 4.926806
• 摩尔折射率: 149.1859 cm^3
• 极化性: 54.92861 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.243042
• LogD (pH = 7.4): 4.0370517

Provided by Chembridge

• Log P: 4.46
• LOG S: -5.36
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0