6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 460748
• 分子式: C29H31FN4O2
• 平均质量: 486.5804432
• 单一同位素质量: 486.24310447
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C29H31FN4O2/c1-33-14-2-3-23-17-20(4-11-27(23)33)18-31-28(35)26-10-9-25(32-29(26)36)19-34-15-12-22(13-16-34)21-5-7-24(30)8-6-21/h4-12,17H,2-3,13-16,18-19H2,1H3,(H,31,35)(H,32,36)
• InChIKey: MFUJJGGQUUYXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6209888
• LogD (pH = 7.4): 3.253007
• Log P: 3.5046744
• 摩尔折射率: 144.5779 cm^3
• 极化性: 53.042282 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.0
• LOG S: -7.55
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6