N-(2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 512624
• 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(cc(NC(=O)C)cc3)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C25H26ClN3O2/c1-16-12-20(26)6-9-23(16)25(31)19-4-3-11-29(14-19)15-22-7-5-18-13-21(27-17(2)30)8-10-24(18)28-22/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,27,30)
• InChIKey: IETBMZHGDGWSSX-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-6-yl)acetamide
• IUPAC传统名: N-(2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.310265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7615538
• LogD (pH = 7.4): 4.268021
• Log P: 4.4922028
• 摩尔折射率: 124.7538 cm^3
• 极化性: 48.789417 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: -5.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5