1-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 705253
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(N(CCC3)C)cc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C24H28FN3O2/c1-27-11-3-5-19-12-17(7-9-22(19)27)14-26-24(30)20-8-10-23(29)28(16-20)15-18-4-2-6-21(25)13-18/h2,4,6-7,9,12-13,20H,3,5,8,10-11,14-16H2,1H3,(H,26,30)
• InChIKey: ZROJKTBANWRYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.027097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9727724
• LogD (pH = 7.4): 3.0668287
• Log P: 3.06817
• 摩尔折射率: 116.3412 cm^3
• 极化性: 43.69466 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5