N-[3-(3-methylphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 794995
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)C)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N4O/c1-18-6-3-7-21(12-18)22-8-4-10-24(13-22)28-25(30)23-9-5-11-29(17-23)16-20-14-26-19(2)27-15-20/h3-4,6-8,10,12-15,23H,5,9,11,16-17H2,1-2H3,(H,28,30)
• InChIKey: LXEXWXCHFIMAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(2-methyl-5-pyrimidinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9213337
• LogD (pH = 7.4): 3.6869137
• Log P: 4.3375626
• 摩尔折射率: 122.572 cm^3
• 极化性: 47.54472 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: 4.24
• LOG S: -5.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5