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

• ChemBase编号: 509885
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: N1(Cc2ccc(CC(C)C)cc2)CC(NCc2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)CNC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C23H34N4/c1-4-23-25-14-21(15-26-23)13-24-22-6-5-11-27(17-22)16-20-9-7-19(8-10-20)12-18(2)3/h7-10,14-15,18,22,24H,4-6,11-13,16-17H2,1-3H3
• InChIKey: YRYBYYAKLBGCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethylpyrimidin-5-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-[(2-ethylpyrimidin-5-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• 别名: N-[(2-ethyl-5-pyrimidinyl)methyl]-1-(4-isobutylbenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67722994
• LogD (pH = 7.4): 2.960496
• Log P: 4.538426
• 摩尔折射率: 113.8563 cm^3
• 极化性: 44.28663 Å^3
• 极化表面积: 41.05 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.04
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6