1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-methoxyphenyl)propyl]piperidin-4-amine

• ChemBase编号: 446250
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCCc1ccc(cc1)OC
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C22H32N4O/c1-4-19-16-22(25-17(2)24-19)26-14-11-20(12-15-26)23-13-5-6-18-7-9-21(27-3)10-8-18/h7-10,16,20,23H,4-6,11-15H2,1-3H3
• InChIKey: WDBCYJXXHWNQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-methoxyphenyl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-methoxyphenyl)propyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-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): -0.5855402
• LogD (pH = 7.4): 1.200794
• Log P: 4.0837026
• 摩尔折射率: 111.8954 cm^3
• 极化性: 42.617447 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