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

• ChemBase编号: 528893
• 分子式: C29H30N4O
• 平均质量: 450.5747
• 单一同位素质量: 450.2419616
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C29H30N4O/c1-21-6-3-4-8-26(21)27-18-31-29(23-13-15-30-16-14-23)32-28(27)24-7-5-17-33(20-24)19-22-9-11-25(34-2)12-10-22/h3-4,6,8-16,18,24H,5,7,17,19-20H2,1-2H3
• InChIKey: WKMPKFCZXKWLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methoxyphenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(4-methoxyphenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(4-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): 2.258029
• LogD (pH = 7.4): 3.8371882
• Log P: 5.621666
• 摩尔折射率: 147.3935 cm^3
• 极化性: 54.62656 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: 4.69
• LOG S: -5.35
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5