(2S)-2-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropan-1-ol

• ChemBase编号: 323127
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc(ncc1CC)C)N1CCC(N[C@@H](Cc2ccccc2)CO)CC1
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C21H30N4O/c1-3-18-14-22-16(2)23-21(18)25-11-9-19(10-12-25)24-20(15-26)13-17-7-5-4-6-8-17/h4-8,14,19-20,24,26H,3,9-13,15H2,1-2H3/t20-/m0/s1
• InChIKey: IUOVKLGHXSAYSO-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropan-1-ol
• IUPAC传统名: (2S)-2-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropan-1-ol
• 别名: (2S)-2-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.108802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6631242
• LogD (pH = 7.4): 1.0298023
• Log P: 3.2986615
• 摩尔折射率: 107.2175 cm^3
• 极化性: 40.71768 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.98
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7