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

• ChemBase编号: 594061
• 分子式: C26H29FN4O
• 平均质量: 432.5330632
• 单一同位素质量: 432.23253979
• SMILES: n1c(c(nc(c1C)C)C)CN1CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc(C)c(nc1C)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C26H29FN4O/c1-17-18(2)29-25(19(3)28-17)16-31-13-5-7-22(15-31)26(32)30-24-11-9-20(10-12-24)21-6-4-8-23(27)14-21/h4,6,8-12,14,22H,5,7,13,15-16H2,1-3H3,(H,30,32)
• InChIKey: UHWOTMXLWTUBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3935783
• LogD (pH = 7.4): 3.0404582
• Log P: 3.4081275
• 摩尔折射率: 125.397 cm^3
• 极化性: 48.90832 Å^3
• 极化表面积: 58.12 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: 4.83
• LOG S: -6.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5