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

• ChemBase编号: 355651
• 分子式: C29H30N4O
• 平均质量: 450.5747
• 单一同位素质量: 450.2419616
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C29H30N4O/c1-21-4-3-5-25(18-21)27-19-31-29(24-10-14-30-15-11-24)32-28(27)23-12-16-33(17-13-23)20-22-6-8-26(34-2)9-7-22/h3-11,14-15,18-19,23H,12-13,16-17,20H2,1-2H3
• InChIKey: WRICCLIXNLEPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(4-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): 2.2831957
• LogD (pH = 7.4): 3.9855418
• Log P: 5.4757266
• 摩尔折射率: 147.5475 cm^3
• 极化性: 54.626934 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: 4.84
• LOG S: -5.72
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5