1-(2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 849316
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(N2CCC(CC2)O)ccnc1c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C21H28N4O/c1-16(24-11-2-3-12-24)17-5-4-6-18(15-17)21-22-10-7-20(23-21)25-13-8-19(26)9-14-25/h4-7,10,15-16,19,26H,2-3,8-9,11-14H2,1H3
• InChIKey: ASDQSFBGGMMWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-{2-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39086348
• LogD (pH = 7.4): 1.2560401
• Log P: 3.285741
• 摩尔折射率: 117.1023 cm^3
• 极化性: 40.904495 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.96
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4