4-({2-[2-(4-chlorophenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)-1-methylpiperidin-4-ol

• ChemBase编号: 426191
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(n(CC2(CCN(CC2)C)O)ccn1)c1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCC(CC1)(O)Cn1ccnc1c1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClN5O/c1-25-9-6-20(27,7-10-25)14-26-11-8-22-19(26)16-12-23-18(24-13-16)15-2-4-17(21)5-3-15/h2-5,8,11-13,27H,6-7,9-10,14H2,1H3
• InChIKey: QQDVNYSVXNWHAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.249058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2147992
• LogD (pH = 7.4): 0.86480653
• Log P: 2.2406285
• 摩尔折射率: 127.5243 cm^3
• 极化性: 41.993893 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4