1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(2-methoxyphenyl)propyl]piperidin-4-amine

• ChemBase编号: 681414
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)NCCCc1c(OC)cccc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCCCc1ccccc1OC)C
• InChI: InChI=1S/C22H32N4O/c1-4-18-16-24-17(2)25-22(18)26-14-11-20(12-15-26)23-13-7-9-19-8-5-6-10-21(19)27-3/h5-6,8,10,16,20,23H,4,7,9,11-15H2,1-3H3
• InChIKey: BNAVVMOZEMBYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(2-methoxyphenyl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(2-methoxyphenyl)propyl]piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(2-methoxyphenyl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15217863
• LogD (pH = 7.4): 1.4008517
• Log P: 4.154051
• 摩尔折射率: 112.3192 cm^3
• 极化性: 42.620396 Å^3
• 极化表面积: 50.28 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: 3.11
• LOG S: -3.54
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8