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

• ChemBase编号: 566067
• 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(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccccc1OC)c1ccncc1
• InChI: InChI=1S/C29H30N4O2/c1-34-25-8-5-7-23(18-25)26-19-31-29(22-10-14-30-15-11-22)32-28(26)21-12-16-33(17-13-21)20-24-6-3-4-9-27(24)35-2/h3-11,14-15,18-19,21H,12-13,16-17,20H2,1-2H3
• InChIKey: LKBPYBHELZCREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-4-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(3-methoxyphenyl)-4-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2-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): 1.6979561
• LogD (pH = 7.4): 3.4435782
• Log P: 4.779835
• 摩尔折射率: 148.9695 cm^3
• 极化性: 55.338665 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: -5.04
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5