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

• ChemBase编号: 688057
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(ncc(cn1)CNC1CN(Cc2cc(OC)ccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C25H30N4O/c1-19-7-3-4-11-24(19)25-27-15-21(16-28-25)14-26-22-9-6-12-29(18-22)17-20-8-5-10-23(13-20)30-2/h3-5,7-8,10-11,13,15-16,22,26H,6,9,12,14,17-18H2,1-2H3
• InChIKey: DEQSNKXZZMZHKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8261767
• LogD (pH = 7.4): 2.889019
• Log P: 4.3883023
• 摩尔折射率: 132.7287 cm^3
• 极化性: 47.95715 Å^3
• 极化表面积: 50.28 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.94
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6