6-(1-ethylpiperidine-2-carbonyl)-3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 317805
• 分子式: C29H33FN4O2
• 平均质量: 488.5963232
• 单一同位素质量: 488.25875454
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1N(CC)CCCC1)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C29H33FN4O2/c1-3-32-13-5-4-8-27(32)29(36)33-14-11-26-23(19-33)16-24(22-9-10-25(30)20(2)15-22)28(35)34(26)18-21-7-6-12-31-17-21/h6-7,9-10,12,15-17,27H,3-5,8,11,13-14,18-19H2,1-2H3
• InChIKey: RTAIZEYKITUZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethylpiperidine-2-carbonyl)-3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(1-ethylpiperidine-2-carbonyl)-3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(1-ethyl-2-piperidinyl)carbonyl]-3-(4-fluoro-3-methylphenyl)-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28074843
• LogD (pH = 7.4): 2.1255455
• Log P: 3.0141091
• 摩尔折射率: 141.1939 cm^3
• 极化性: 53.084354 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.21
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4