3-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}propan-1-ol

• ChemBase编号: 545574
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CCN(CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CCN(CC1)C1CCN(CC1)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C19H33N5O/c1-3-17-15-19(21-16(2)20-17)24-8-5-18(6-9-24)23-12-10-22(11-13-23)7-4-14-25/h15,18,25H,3-14H2,1-2H3
• InChIKey: NMQPCJFVBXAVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}propan-1-ol
• IUPAC传统名: 3-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}propan-1-ol
• 别名: 3-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8536506
• LogD (pH = 7.4): 0.08150466
• Log P: 1.4758152
• 摩尔折射率: 103.9661 cm^3
• 极化性: 39.35687 Å^3
• 极化表面积: 55.73 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: 0.09
• LOG S: -0.8
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6