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

• ChemBase编号: 449420
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2cc(c(cc2)OC)OCC)CCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C30H32N4O2/c1-3-36-28-18-22(11-12-27(28)35-2)20-34-17-7-10-25(21-34)29-26(23-8-5-4-6-9-23)19-32-30(33-29)24-13-15-31-16-14-24/h4-6,8-9,11-16,18-19,25H,3,7,10,17,20-21H2,1-2H3
• InChIKey: UKJAHWDQKHJYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(3-ethoxy-4-methoxybenzyl)-3-piperidinyl]-5-phenyl-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): 2.0799217
• LogD (pH = 7.4): 3.7807066
• Log P: 5.275559
• 摩尔折射率: 153.5641 cm^3
• 极化性: 57.185116 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.68
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5