N-(2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase编号: 679818
• 分子式: C25H26ClN3O2
• 平均质量: 435.94584
• 单一同位素质量: 435.17135477
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1cccc2c1ccc(n2)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C25H26ClN3O2/c1-16-13-19(26)8-10-21(16)25(31)18-5-4-12-29(14-18)15-20-9-11-22-23(27-17(2)30)6-3-7-24(22)28-20/h3,6-11,13,18H,4-5,12,14-15H2,1-2H3,(H,27,30)
• InChIKey: VPBZIBCJWSFEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC传统名: N-(2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• 别名: N-(2-{[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]methyl}-5-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.531537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7702036
• LogD (pH = 7.4): 4.271615
• Log P: 4.4922028
• 摩尔折射率: 124.7538 cm^3
• 极化性: 48.791946 Å^3
• 极化表面积: 62.3 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: 4.95
• LOG S: -5.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5