N-[3-(3-fluorophenyl)phenyl]-1-(isoquinolin-5-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 835396
• 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(Cc2c3c(cncc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc2c1ccnc2)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C28H26FN3O/c29-25-8-2-4-21(16-25)22-5-3-9-26(17-22)31-28(33)20-11-14-32(15-12-20)19-24-7-1-6-23-18-30-13-10-27(23)24/h1-10,13,16-18,20H,11-12,14-15,19H2,(H,31,33)
• InChIKey: YJMQYDUEDQCIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-(isoquinolin-5-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-(isoquinolin-5-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-(5-isoquinolinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8849745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7041008
• LogD (pH = 7.4): 3.2829459
• Log P: 4.9837866
• 摩尔折射率: 130.9058 cm^3
• 极化性: 52.088715 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.03
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5