1-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 777986
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc(nc(c1)CCN)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H28N4O/c1-15-22-18(7-10-21)14-20(23-15)24-11-8-17(9-12-24)19(25)13-16-5-3-2-4-6-16/h2-6,14,17,19,25H,7-13,21H2,1H3
• InChIKey: CVBSNODFVIDXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65544444
• LogD (pH = 7.4): 0.55623704
• Log P: 2.6960032
• 摩尔折射率: 102.3195 cm^3
• 极化性: 38.87144 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.83
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6