N-[3-(3-fluorophenyl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 565152
• 分子式: C28H26FN3O
• 平均质量: 439.5239432
• 单一同位素质量: 439.20599069
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2c3ncccc3ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc2c1nccc2)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C28H26FN3O/c29-25-10-2-6-22(17-25)23-7-3-11-26(18-23)31-28(33)21-12-15-32(16-13-21)19-24-8-1-5-20-9-4-14-30-27(20)24/h1-11,14,17-18,21H,12-13,15-16,19H2,(H,31,33)
• InChIKey: BXCBLOYOHSTDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-(8-quinolinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1623662
• LogD (pH = 7.4): 3.7503278
• Log P: 5.369637
• 摩尔折射率: 130.5338 cm^3
• 极化性: 52.094772 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5