1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 616870
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)Oc2c(N(C1)C)cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-15-7-8-19(22-13-15)21(26)9-11-24(12-10-21)20(25)18-14-23(2)16-5-3-4-6-17(16)27-18/h3-8,13,18,26H,9-12,14H2,1-2H3
• InChIKey: UGEFKGWKIWISII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.364779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6117387
• LogD (pH = 7.4): 1.7286097
• Log P: 1.7303433
• 摩尔折射率: 103.1651 cm^3
• 极化性: 39.549816 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.73
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2