N-[3-(3-fluorophenyl)phenyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 864788
• 分子式: C27H27FN4O
• 平均质量: 442.5278832
• 单一同位素质量: 442.21688972
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H27FN4O/c1-31-25-11-3-2-10-24(25)30-26(31)18-32-14-12-19(13-15-32)27(33)29-23-9-5-7-21(17-23)20-6-4-8-22(28)16-20/h2-11,16-17,19H,12-15,18H2,1H3,(H,29,33)
• InChIKey: LVAVFDLPILIDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.850607
• LogD (pH = 7.4): 4.4660807
• Log P: 4.795083
• 摩尔折射率: 129.7467 cm^3
• 极化性: 51.52363 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5