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

• ChemBase编号: 474441
• 分子式: C29H29FN4O
• 平均质量: 468.5651632
• 单一同位素质量: 468.23253979
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C29H29FN4O/c1-20-4-3-5-24(16-20)25-18-32-29(23-8-12-31-13-9-23)33-28(25)22-10-14-34(15-11-22)19-21-6-7-26(30)27(17-21)35-2/h3-9,12-13,16-18,22H,10-11,14-15,19H2,1-2H3
• InChIKey: HLMLEXFBQFGHKY-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-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-5-(3-methylphenyl)-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): 2.9372563
• LogD (pH = 7.4): 4.7313237
• Log P: 5.6226974
• 摩尔折射率: 147.7639 cm^3
• 极化性: 54.196262 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: 4.92
• LOG S: -6.19
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5