5-benzyl-2-methyl-4-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 556336
• 分子式: C27H27N5O
• 平均质量: 437.53618
• 单一同位素质量: 437.22156051
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)C)Cc3ccccc3)CCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H27N5O/c1-19-28-17-23(15-20-9-4-2-5-10-20)26(29-19)22-13-8-14-32(18-22)27(33)25-16-24(30-31-25)21-11-6-3-7-12-21/h2-7,9-12,16-17,22H,8,13-15,18H2,1H3,(H,30,31)
• InChIKey: LERNDQUNIRQUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-2-methyl-4-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-benzyl-2-methyl-4-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-benzyl-2-methyl-4-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 9.376479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.672098
• LogD (pH = 7.4): 4.6678767
• Log P: 4.6723104
• 摩尔折射率: 130.5185 cm^3
• 极化性: 50.357708 Å^3
• 极化表面积: 74.77 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: 4.25
• LOG S: -7.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5