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

• ChemBase编号: 455005
• 分子式: C28H27FN4O
• 平均质量: 454.5385832
• 单一同位素质量: 454.21688972
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1cccc(c1)F)c1ccncc1
• InChI: InChI=1S/C28H27FN4O/c1-34-25-7-3-5-23(17-25)26-18-31-28(22-8-12-30-13-9-22)32-27(26)21-10-14-33(15-11-21)19-20-4-2-6-24(29)16-20/h2-9,12-13,16-18,21H,10-11,14-15,19H2,1H3
• InChIKey: PFDNJVARZMNRQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1866288
• LogD (pH = 7.4): 3.965203
• Log P: 5.1228905
• 摩尔折射率: 142.7227 cm^3
• 极化性: 52.4313 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.5
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5