1-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 660277
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(ncc(CN2CCC(C(Cc3ccccc3)O)CC2)cn1)N1CCOCC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1cnc(nc1)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-21(14-18-4-2-1-3-5-18)20-6-8-25(9-7-20)17-19-15-23-22(24-16-19)26-10-12-28-13-11-26/h1-5,15-16,20-21,27H,6-14,17H2
• InChIKey: LZLFHIJLRLYJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-(1-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1562932
• LogD (pH = 7.4): 1.8816903
• Log P: 2.4110234
• 摩尔折射率: 112.2942 cm^3
• 极化性: 42.66994 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.5
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6