1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 480943
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C26H28N4O2/c1-17-7-4-8-20(13-17)21-9-5-11-23(15-21)29-25(31)22-10-6-12-30(16-22)26(32)24-14-18(2)27-19(3)28-24/h4-5,7-9,11,13-15,22H,6,10,12,16H2,1-3H3,(H,29,31)
• InChIKey: PWMLKKCAOKYLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.242164
• LogD (pH = 7.4): 4.2422676
• Log P: 4.242269
• 摩尔折射率: 127.1206 cm^3
• 极化性: 48.73754 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -7.38
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4