3-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-2-yl)propan-1-ol

• ChemBase编号: 722791
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: N1(Cc2cnc(nc2)c2ccc(cc2)Cl)C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O/c20-17-8-6-16(7-9-17)19-21-12-15(13-22-19)14-23-10-2-1-4-18(23)5-3-11-24/h6-9,12-13,18,24H,1-5,10-11,14H2
• InChIKey: NBMVZKBJRYYVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-2-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-2-yl)propan-1-ol
• 别名: 3-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-2-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51134247
• LogD (pH = 7.4): 2.2490785
• Log P: 3.6069086
• 摩尔折射率: 109.0954 cm^3
• 极化性: 38.66818 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.56
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6