(3S,5R)-N-(6-methylpyridin-3-yl)-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 357661
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)[C@@H]2C[C@H](C(=O)Nc3cnc(cc3)C)CNC2)Cc2c(CC1)nccc2
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C21H25N5O2/c1-14-4-5-18(12-24-14)25-20(27)16-9-17(11-22-10-16)21(28)26-8-6-19-15(13-26)3-2-7-23-19/h2-5,7,12,16-17,22H,6,8-11,13H2,1H3,(H,25,27)/t16-,17+/m0/s1
• InChIKey: ZKFVMEOZGOVIMU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N-(6-methylpyridin-3-yl)-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3S,5R)-5-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide
• 别名: (3S*,5R*)-5-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-N-(6-methylpyridin-3-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.82407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1924012
• LogD (pH = 7.4): -1.5806725
• Log P: -0.020286618
• 摩尔折射率: 106.5222 cm^3
• 极化性: 40.780422 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.27
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3