4-{1-[3-(3-methylphenyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 417570
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: C(=O)(N1CCC(c2nc(ncc2)N)CC1)c1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)N1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C23H24N4O/c1-16-4-2-5-18(14-16)19-6-3-7-20(15-19)22(28)27-12-9-17(10-13-27)21-8-11-25-23(24)26-21/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H2,24,25,26)
• InChIKey: MKUQPURTWOATEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(3-methylphenyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[3-(3-methylphenyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: 4-{1-[(3'-methylbiphenyl-3-yl)carbonyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.530277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7563765
• LogD (pH = 7.4): 3.75927
• Log P: 3.7593071
• 摩尔折射率: 112.8056 cm^3
• 极化性: 43.320972 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3