N-(3-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-3-oxopropyl)acetamide

• ChemBase编号: 357330
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(C(=O)CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-6-4-7-18(12-15)20-13-24-16(2)25-22(20)19-8-5-11-26(14-19)21(28)9-10-23-17(3)27/h4,6-7,12-13,19H,5,8-11,14H2,1-3H3,(H,23,27)
• InChIKey: IMZYNRZOVTWBRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9539213
• LogD (pH = 7.4): 1.954046
• Log P: 1.9540477
• 摩尔折射率: 109.462 cm^3
• 极化性: 43.12233 Å^3
• 极化表面积: 75.19 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: 1.54
• LOG S: -4.32
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5