1-[(3-methoxyphenyl)methyl]-N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 474002
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(ncc(cn1)CNC1CN(Cc2cc(OC)ccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CNC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H30N4O2/c1-30-23-10-8-21(9-11-23)25-27-15-20(16-28-25)14-26-22-6-4-12-29(18-22)17-19-5-3-7-24(13-19)31-2/h3,5,7-11,13,15-16,22,26H,4,6,12,14,17-18H2,1-2H3
• InChIKey: CMUQREJUKUPBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1284875
• LogD (pH = 7.4): 2.1911557
• Log P: 3.6924114
• 摩尔折射率: 134.1507 cm^3
• 极化性: 48.679016 Å^3
• 极化表面积: 59.51 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: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.36
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6