3-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]phenol

• ChemBase编号: 348606
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(ncc(CN2CCC(c3cc(O)ccc3)CC2)cn1)NCC1OCCC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H28N4O2/c26-19-4-1-3-18(11-19)17-6-8-25(9-7-17)15-16-12-22-21(23-13-16)24-14-20-5-2-10-27-20/h1,3-4,11-13,17,20,26H,2,5-10,14-15H2,(H,22,23,24)
• InChIKey: WYBQGAWMBFQVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]phenol
• IUPAC传统名: 3-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]phenol
• 别名: 3-[1-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]phenol

理论计算性质

JChem

• Acid pKa: 10.076561
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.05479353
• LogD (pH = 7.4): 1.7174116
• Log P: 2.437774
• 摩尔折射率: 108.426 cm^3
• 极化性: 40.813408 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 1.11
• LOG S: -1.25
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6