6-(4-hydroxybutan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 385439
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(CCO)C)c1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: OCCC(N1CCc2c(C1)cc(c(=O)n2Cc1ccc(cc1)OC)c1ccncc1)C
• InChI: InChI=1S/C25H29N3O3/c1-18(10-14-29)27-13-9-24-21(17-27)15-23(20-7-11-26-12-8-20)25(30)28(24)16-19-3-5-22(31-2)6-4-19/h3-8,11-12,15,18,29H,9-10,13-14,16-17H2,1-2H3
• InChIKey: RJAGCSOOBQECLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-hydroxybutan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(4-hydroxybutan-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(3-hydroxy-1-methylpropyl)-1-(4-methoxybenzyl)-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.924616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0220101
• LogD (pH = 7.4): 0.75231993
• Log P: 1.4492241
• 摩尔折射率: 123.6399 cm^3
• 极化性: 46.960968 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.24
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6