1-(carbamoylmethyl)-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 383626
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C18H21FN4O3/c19-14-4-3-11-6-13(18(26)22-15(11)7-14)8-21-17(25)12-2-1-5-23(9-12)10-16(20)24/h3-4,6-7,12H,1-2,5,8-10H2,(H2,20,24)(H,21,25)(H,22,26)
• InChIKey: MKXCGYPCYPMELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.08226
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2484162
• LogD (pH = 7.4): -0.55963534
• Log P: -0.119837604
• 摩尔折射率: 96.2078 cm^3
• 极化性: 35.674004 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.13
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 5