3-{1-[3-(4-hydroxypiperidin-1-yl)propyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 845871
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(c(n(c1)CCCN1CCC(CC1)O)c1cc(C#N)ccc1)c1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n(CCCN2CCC(CC2)O)cnc1c1ccccc1
• InChI: InChI=1S/C24H26N4O/c25-17-19-6-4-9-21(16-19)24-23(20-7-2-1-3-8-20)26-18-28(24)13-5-12-27-14-10-22(29)11-15-27/h1-4,6-9,16,18,22,29H,5,10-15H2
• InChIKey: UOAVKBSIDVTCPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(4-hydroxypiperidin-1-yl)propyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 3-{3-[3-(4-hydroxypiperidin-1-yl)propyl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 3-{1-[3-(4-hydroxypiperidin-1-yl)propyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.179291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5877133
• LogD (pH = 7.4): 0.93121344
• Log P: 2.931514
• 摩尔折射率: 116.0178 cm^3
• 极化性: 47.039997 Å^3
• 极化表面积: 65.08 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: 2.34
• LOG S: -3.27
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 6