4-(3-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}propyl)phenol

• ChemBase编号: 393561
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCCc1ccc(cc1)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C22H32N4O/c1-3-5-20-16-22(25-17(2)24-20)26-14-11-19(12-15-26)23-13-4-6-18-7-9-21(27)10-8-18/h7-10,16,19,23,27H,3-6,11-15H2,1-2H3
• InChIKey: ORAVMHGYUFZHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}propyl)phenol
• IUPAC传统名: 4-(3-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}propyl)phenol
• 别名: 4-(3-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}propyl)phenol

理论计算性质

JChem

• Acid pKa: 9.981883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22186688
• LogD (pH = 7.4): 1.5554345
• Log P: 3.7726445
• 摩尔折射率: 112.0141 cm^3
• 极化性: 42.544403 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.99
• LOG S: -2.85
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 8