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

• ChemBase编号: 717900
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: N1(Cc2ccc(CC(C)C)cc2)CC(NCc2cnc(nc2)CCOC)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CNC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C24H36N4O/c1-19(2)13-20-6-8-21(9-7-20)17-28-11-4-5-23(18-28)25-14-22-15-26-24(27-16-22)10-12-29-3/h6-9,15-16,19,23,25H,4-5,10-14,17-18H2,1-3H3
• InChIKey: AAFRKFFOTUYFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(4-isobutylbenzyl)-N-{[2-(2-methoxyethyl)-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): -0.0015873789
• LogD (pH = 7.4): 2.2814462
• Log P: 3.8506668
• 摩尔折射率: 120.3822 cm^3
• 极化性: 46.794292 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.81
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8