N-(4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)acetamide

• ChemBase编号: 418617
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C26H28N4O2/c1-17-6-4-7-21(14-17)24-15-27-18(2)28-25(24)22-8-5-13-30(16-22)26(32)20-9-11-23(12-10-20)29-19(3)31/h4,6-7,9-12,14-15,22H,5,8,13,16H2,1-3H3,(H,29,31)
• InChIKey: NPQGIFRKYPGBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)acetamide
• 别名: N-[4-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.75702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8550296
• LogD (pH = 7.4): 3.855154
• Log P: 3.8551557
• 摩尔折射率: 127.4926 cm^3
• 极化性: 48.81175 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: 2.97
• LOG S: -7.14
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4