N,N-diethyl-1-{[7-fluoro-2-oxo-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 433424
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1CC(C(=O)N(CC)CC)CCC1)Cc1ncccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)F)CC
• InChI: InChI=1S/C26H31FN4O2/c1-3-30(4-2)25(32)20-8-7-13-29(16-20)17-21-14-19-10-11-22(27)15-24(19)31(26(21)33)18-23-9-5-6-12-28-23/h5-6,9-12,14-15,20H,3-4,7-8,13,16-18H2,1-2H3
• InChIKey: KWCIGFNRAFNCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[7-fluoro-2-oxo-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[7-fluoro-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[7-fluoro-2-oxo-1-(2-pyridinylmethyl)-1,2-dihydro-3-quinolinyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40674877
• LogD (pH = 7.4): 1.3243688
• Log P: 2.5987523
• 摩尔折射率: 127.7443 cm^3
• 极化性: 48.601677 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5