N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 358742
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: N(C(=O)C1CCN(Cc2occc2)CC1)C(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C23H24FN3O2/c24-20-5-3-17(4-6-20)22(18-7-11-25-12-8-18)26-23(28)19-9-13-27(14-10-19)16-21-2-1-15-29-21/h1-8,11-12,15,19,22H,9-10,13-14,16H2,(H,26,28)
• InChIKey: KETNIYNQDGTTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[(4-fluorophenyl)(4-pyridinyl)methyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.227481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.060813934
• LogD (pH = 7.4): 1.9363846
• Log P: 2.8984761
• 摩尔折射率: 109.0473 cm^3
• 极化性: 41.865314 Å^3
• 极化表面积: 58.37 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: 2.23
• LOG S: -2.67
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6