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

• ChemBase编号: 399093
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)OC)c1ccncc1
• InChI: InChI=1S/C29H30N4O2/c1-34-25-8-6-21(7-9-25)20-33-16-12-22(13-17-33)28-27(24-4-3-5-26(18-24)35-2)19-31-29(32-28)23-10-14-30-15-11-23/h3-11,14-15,18-19,22H,12-13,16-17,20H2,1-2H3
• InChIKey: IHUDIBBGYBWYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5886513
• LogD (pH = 7.4): 3.2916172
• Log P: 4.779835
• 摩尔折射率: 148.9695 cm^3
• 极化性: 55.338413 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.89
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5