N-[3-(3-methylphenyl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxamide

• ChemBase编号: 337951
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1cnccn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C26H28N4O2/c1-19-5-2-6-20(15-19)21-7-3-9-23(16-21)29-26(32)22-8-4-14-30(18-22)25(31)11-10-24-17-27-12-13-28-24/h2-3,5-7,9,12-13,15-17,22H,4,8,10-11,14,18H2,1H3,(H,29,32)
• InChIKey: REBYUCQVHDFYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9585056
• LogD (pH = 7.4): 2.95851
• Log P: 2.9585102
• 摩尔折射率: 125.5272 cm^3
• 极化性: 49.10383 Å^3
• 极化表面积: 75.19 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: 3.02
• LOG S: -6.06
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6