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

• ChemBase编号: 502112
• 分子式: C29H29FN4O
• 平均质量: 468.5651632
• 单一同位素质量: 468.23253979
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2c(ccc(c2)OC)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1)F
• InChI: InChI=1S/C29H29FN4O/c1-20-6-3-4-8-25(20)26-17-32-29(21-11-13-31-14-12-21)33-28(26)22-7-5-15-34(18-22)19-23-16-24(35-2)9-10-27(23)30/h3-4,6,8-14,16-17,22H,5,7,15,18-19H2,1-2H3
• InChIKey: YWYAWGDLZBVAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2-fluoro-5-methoxybenzyl)-3-piperidinyl]-5-(2-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): 2.9423919
• LogD (pH = 7.4): 4.733134
• Log P: 5.7686367
• 摩尔折射率: 147.6099 cm^3
• 极化性: 54.195194 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: 4.97
• LOG S: -5.65
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5