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

• ChemBase编号: 576429
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)OC)c1ccncc1)OC
• InChI: InChI=1S/C30H32N4O3/c1-35-25-6-4-5-23(17-25)27-19-32-30(22-9-13-31-14-10-22)33-29(27)21-11-15-34(16-12-21)20-24-18-26(36-2)7-8-28(24)37-3/h4-10,13-14,17-19,21H,11-12,15-16,20H2,1-3H3
• InChIKey: AJVCXSCCUCMFQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7803786
• LogD (pH = 7.4): 3.572541
• Log P: 4.583751
• 摩尔折射率: 155.4327 cm^3
• 极化性: 57.824352 Å^3
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.81
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 5